(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

C28H32F2N8O — CID 130196777

IUPAC(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
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)[C@@H](C)N(C)C)C5)ncc3F)cc2n1C(C)C
InChIInChI=1S/C28H32F2N8O/c1-15(2)38-17(4)32-26-20(29)11-19(12-23(26)38)25-21(30)13-31-28(35-25)34-24-8-7-18-14-37(10-9-22(18)33-24)27(39)16(3)36(5)6/h7-8,11-13,15-16H,9-10,14H2,1-6H3,(H,31,33,34,35)/t16-/m1/s1
InChIKeySSIOYGMEKCPFAV-MRXNPFEDSA-N
MW534.62 g/mol
LogP4.63
Rot. Bonds6

About (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

(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 (PubChem CID 130196777) has the molecular formula C28H32F2N8O and a molecular weight of 534.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130196777
Molecular FormulaC28H32F2N8O
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC Name(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
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)[C@@H](C)N(C)C)C5)ncc3F)cc2n1C(C)C
InChIInChI=1S/C28H32F2N8O/c1-15(2)38-17(4)32-26-20(29)11-19(12-23(26)38)25-21(30)13-31-28(35-25)34-24-8-7-18-14-37(10-9-22(18)33-24)27(39)16(3)36(5)6/h7-8,11-13,15-16H,9-10,14H2,1-6H3,(H,31,33,34,35)/t16-/m1/s1
InChIKeySSIOYGMEKCPFAV-MRXNPFEDSA-N
XLogP4.63
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)[C@@H](C)N(C)C)C5)ncc3F)cc2n1C(C)C.
What is the InChIKey of (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?
The InChIKey is SSIOYGMEKCPFAV-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H32F2N8O/c1-15(2)38-17(4)32-26-20(29)11-19(12-23(26)38)25-21(30)13-31-28(35-25)34-24-8-7-18-14-37(10-9-22(18)33-24)27(39)16(3)36(5)6/h7-8,11-13,15-16H,9-10,14H2,1-6H3,(H,31,33,34,35)/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.62 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130196777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).