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

C28H30F2N8O — CID 130196821

IUPAC1-[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
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1CC1CC1
InChIInChI=1S/C28H30F2N8O/c1-16-32-27-20(29)10-19(11-23(27)38(16)13-17-4-5-17)26-21(30)12-31-28(35-26)34-24-7-6-18-14-37(9-8-22(18)33-24)25(39)15-36(2)3/h6-7,10-12,17H,4-5,8-9,13-15H2,1-3H3,(H,31,33,34,35)
InChIKeyFEBXDTFBHZJUJT-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.07
Rot. Bonds7

About 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

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 (PubChem CID 130196821) has the molecular formula C28H30F2N8O and a molecular weight of 532.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID130196821
Molecular FormulaC28H30F2N8O
Molecular Weight532.60 g/mol
Exact Mass532.25
IUPAC Name1-[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
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1CC1CC1
InChIInChI=1S/C28H30F2N8O/c1-16-32-27-20(29)10-19(11-23(27)38(16)13-17-4-5-17)26-21(30)12-31-28(35-26)34-24-7-6-18-14-37(9-8-22(18)33-24)25(39)15-36(2)3/h6-7,10-12,17H,4-5,8-9,13-15H2,1-3H3,(H,31,33,34,35)
InChIKeyFEBXDTFBHZJUJT-UHFFFAOYSA-N
XLogP4.07
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1CC1CC1.
What is the InChIKey of 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?
The InChIKey is FEBXDTFBHZJUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O/c1-16-32-27-20(29)10-19(11-23(27)38(16)13-17-4-5-17)26-21(30)12-31-28(35-26)34-24-7-6-18-14-37(9-8-22(18)33-24)25(39)15-36(2)3/h6-7,10-12,17H,4-5,8-9,13-15H2,1-3H3,(H,31,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 532.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130196821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).