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

C30H34F2N8O — CID 130196843

IUPAC1-[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
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCCCC1
InChIInChI=1S/C30H34F2N8O/c1-18-34-29-22(31)13-20(14-25(29)40(18)21-7-5-4-6-8-21)28-23(32)15-33-30(37-28)36-26-10-9-19-16-39(12-11-24(19)35-26)27(41)17-38(2)3/h9-10,13-15,21H,4-8,11-12,16-17H2,1-3H3,(H,33,35,36,37)
InChIKeyHCCNJLKJQAHREN-UHFFFAOYSA-N
MW560.65 g/mol
LogP5.17
Rot. Bonds6

About 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

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 (PubChem CID 130196843) has the molecular formula C30H34F2N8O and a molecular weight of 560.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID130196843
Molecular FormulaC30H34F2N8O
Molecular Weight560.65 g/mol
Exact Mass560.28
IUPAC Name1-[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
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCCCC1
InChIInChI=1S/C30H34F2N8O/c1-18-34-29-22(31)13-20(14-25(29)40(18)21-7-5-4-6-8-21)28-23(32)15-33-30(37-28)36-26-10-9-19-16-39(12-11-24(19)35-26)27(41)17-38(2)3/h9-10,13-15,21H,4-8,11-12,16-17H2,1-3H3,(H,33,35,36,37)
InChIKeyHCCNJLKJQAHREN-UHFFFAOYSA-N
XLogP5.17
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is HCCNJLKJQAHREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O/c1-18-34-29-22(31)13-20(14-25(29)40(18)21-7-5-4-6-8-21)28-23(32)15-33-30(37-28)36-26-10-9-19-16-39(12-11-24(19)35-26)27(41)17-38(2)3/h9-10,13-15,21H,4-8,11-12,16-17H2,1-3H3,(H,33,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 560.65 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130196843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).