[cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C110H122F8N36OS2 — CID 158397725

IUPAC[cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)[C@@H](C)N(C)C)C5)ncc3F)cc2n1C1CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1CC1CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCS(C)(=NC#N)=NC#N)C5)ncc3F)cc2n1C(C)C.[H]N=S(C)(CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1)=N[H]
InChIInChI=1S/C28H29F2N11S.C28H30F2N8O.C28H32F2N8.C26H31F2N9S/c1-17(2)41-18(3)36-27-21(29)11-20(12-24(27)41)26-22(30)13-33-28(39-26)38-25-6-5-19-14-40(8-7-23(19)37-25)9-10-42(4,34-15-31)35-16-32;1-15(36(3)4)27(39)37-10-9-22-17(14-37)5-8-24(33-22)34-28-31-13-21(30)25(35-28)18-11-20(29)26-23(12-18)38(16(2)32-26)19-6-7-19;1-17-32-27-21(29)12-20(13-24(27)38(17)15-18-4-5-18)26-22(30)14-31-28(35-26)34-25-7-6-19-16-37(11-10-36(2)3)9-8-23(19)33-25;1-15(2)37-16(3)32-25-19(27)11-18(12-22(25)37)24-20(28)13-31-26(35-24)34-23-6-5-17-14-36(8-7-21(17)33-23)9-10-38(4,29)30/h5-6,11-13,17H,7-10,14H2,1-4H3,(H,33,37,38,39);5,8,11-13,15,19H,6-7,9-10,14H2,1-4H3,(H,31,33,34,35);6-7,12-14,18H,4-5,8-11,15-16H2,1-3H3,(H,31,33,34,35);5-6,11-13,15,29-30H,7-10,14H2,1-4H3,(H,31,33,34,35)/t;15-;;/m.1../s1
InChIKeyGXSISYGZBLBXGW-FTBZCSGFSA-N
MW2180.55 g/mol
LogP19.67
Rot. Bonds28

About [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

[cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 158397725) has the molecular formula C110H122F8N36OS2 and a molecular weight of 2180.55 g/mol. Its IUPAC name is [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

Compound Name[cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
PubChem CID158397725
Molecular FormulaC110H122F8N36OS2
Molecular Weight2180.55 g/mol
Exact Mass2178.99
IUPAC Name[cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)[C@@H](C)N(C)C)C5)ncc3F)cc2n1C1CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1CC1CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCS(C)(=NC#N)=NC#N)C5)ncc3F)cc2n1C(C)C.[H]N=S(C)(CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1)=N[H]
InChIInChI=1S/C28H29F2N11S.C28H30F2N8O.C28H32F2N8.C26H31F2N9S/c1-17(2)41-18(3)36-27-21(29)11-20(12-24(27)41)26-22(30)13-33-28(39-26)38-25-6-5-19-14-40(8-7-23(19)37-25)9-10-42(4,34-15-31)35-16-32;1-15(36(3)4)27(39)37-10-9-22-17(14-37)5-8-24(33-22)34-28-31-13-21(30)25(35-28)18-11-20(29)26-23(12-18)38(16(2)32-26)19-6-7-19;1-17-32-27-21(29)12-20(13-24(27)38(17)15-18-4-5-18)26-22(30)14-31-28(35-26)34-25-7-6-19-16-37(11-10-36(2)3)9-8-23(19)33-25;1-15(2)37-16(3)32-25-19(27)11-18(12-22(25)37)24-20(28)13-31-26(35-24)34-23-6-5-17-14-36(8-7-21(17)33-23)9-10-38(4,29)30/h5-6,11-13,17H,7-10,14H2,1-4H3,(H,33,37,38,39);5,8,11-13,15,19H,6-7,9-10,14H2,1-4H3,(H,31,33,34,35);6-7,12-14,18H,4-5,8-11,15-16H2,1-3H3,(H,31,33,34,35);5-6,11-13,15,29-30H,7-10,14H2,1-4H3,(H,31,33,34,35)/t;15-;;/m.1../s1
InChIKeyGXSISYGZBLBXGW-FTBZCSGFSA-N
XLogP19.67
TPSA430.59 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds28
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002180.55
LogP ≤ 519.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 124114324
[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(1-methylpiperidin-4-yl)methanone
CID 145965014
2-(dimethylamino)-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one
CID 130196667
(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one
CID 130196706
(2R)-2-(dimethylamino)-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one
CID 130196777
(2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one
CID 130196802
[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 130196820
1-[2-[[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
CID 130196821
[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylpyrrolidin-2-yl]methanone
CID 130196826
2-(dimethylamino)-1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 130196839
1-[2-[[4-(3-cyclohexyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
CID 130196843

Frequently Asked Questions

What is the IUPAC name of [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The IUPAC name of [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 158397725) is [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.
What is the SMILES notation for [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The canonical SMILES for [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)[C@@H](C)N(C)C)C5)ncc3F)cc2n1C1CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1CC1CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCS(C)(=NC#N)=NC#N)C5)ncc3F)cc2n1C(C)C.[H]N=S(C)(CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1)=N[H].
What is the InChIKey of [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The InChIKey is GXSISYGZBLBXGW-FTBZCSGFSA-N. The full InChI is InChI=1S/C28H29F2N11S.C28H30F2N8O.C28H32F2N8.C26H31F2N9S/c1-17(2)41-18(3)36-27-21(29)11-20(12-24(27)41)26-22(30)13-33-28(39-26)38-25-6-5-19-14-40(8-7-23(19)37-25)9-10-42(4,34-15-31)35-16-32;1-15(36(3)4)27(39)37-10-9-22-17(14-37)5-8-24(33-22)34-28-31-13-21(30)25(35-28)18-11-20(29)26-23(12-18)38(16(2)32-26)19-6-7-19;1-17-32-27-21(29)12-20(13-24(27)38(17)15-18-4-5-18)26-22(30)14-31-28(35-26)34-25-7-6-19-16-37(11-10-36(2)3)9-8-23(19)33-25;1-15(2)37-16(3)32-25-19(27)11-18(12-22(25)37)24-20(28)13-31-26(35-24)34-23-6-5-17-14-36(8-7-21(17)33-23)9-10-38(4,29)30/h5-6,11-13,17H,7-10,14H2,1-4H3,(H,33,37,38,39);5,8,11-13,15,19H,6-7,9-10,14H2,1-4H3,(H,31,33,34,35);6-7,12-14,18H,4-5,8-11,15-16H2,1-3H3,(H,31,33,34,35);5-6,11-13,15,29-30H,7-10,14H2,1-4H3,(H,31,33,34,35)/t;15-;;/m.1../s1.
What are the key properties of [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
[cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 2180.55 g/mol, XLogP of 19.67, 28 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [cyanoimino-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-methyl-λ6-sulfanylidene]cyanamide;(2R)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)propan-1-one;N-[4-[3-(cyclopropylmethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[2-(methylsulfonodiimidoyl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 158397725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).