4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C32H41FN6O3S — CID 146947214

IUPAC4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Cc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CCC2
InChIInChI=1S/C32H41FN6O3S/c1-21-20-34-31(36-25-10-11-26(27(33)19-25)30(40)35-24-12-15-38(5)16-13-24)37-28(21)17-22-8-9-23-7-6-14-39(29(23)18-22)43(41,42)32(2,3)4/h8-11,18-20,24H,6-7,12-17H2,1-5H3,(H,35,40)(H,34,36,37)
InChIKeyAIAHJLWVAXSDCS-UHFFFAOYSA-N
MW608.78 g/mol
LogP4.96
Rot. Bonds7

About 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 146947214) has the molecular formula C32H41FN6O3S and a molecular weight of 608.78 g/mol. Its IUPAC name is 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID146947214
Molecular FormulaC32H41FN6O3S
Molecular Weight608.78 g/mol
Exact Mass608.29
IUPAC Name4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Cc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CCC2
InChIInChI=1S/C32H41FN6O3S/c1-21-20-34-31(36-25-10-11-26(27(33)19-25)30(40)35-24-12-15-38(5)16-13-24)37-28(21)17-22-8-9-23-7-6-14-39(29(23)18-22)43(41,42)32(2,3)4/h8-11,18-20,24H,6-7,12-17H2,1-5H3,(H,35,40)(H,34,36,37)
InChIKeyAIAHJLWVAXSDCS-UHFFFAOYSA-N
XLogP4.96
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.78
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 146947214) is 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Cc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CCC2.
What is the InChIKey of 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is AIAHJLWVAXSDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O3S/c1-21-20-34-31(36-25-10-11-26(27(33)19-25)30(40)35-24-12-15-38(5)16-13-24)37-28(21)17-22-8-9-23-7-6-14-39(29(23)18-22)43(41,42)32(2,3)4/h8-11,18-20,24H,6-7,12-17H2,1-5H3,(H,35,40)(H,34,36,37).
What are the key properties of 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 608.78 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 146947214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).