1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide

C29H30F2N6O2 — CID 67477966

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
SMILESCCN1CCC(Nc2cnc3ccc(CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1
InChIInChI=1S/C29H30F2N6O2/c1-2-36-9-7-22(8-10-36)35-23-13-21-11-19(4-6-27(21)33-15-23)14-34-28(38)24-16-32-18-37(29(24)39)17-20-3-5-25(30)26(31)12-20/h3-6,11-13,15-16,18,22,35H,2,7-10,14,17H2,1H3,(H,34,38)
InChIKeyRRPVCQFRGWQHFJ-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.94
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67477966) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67477966
Molecular FormulaC29H30F2N6O2
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
SMILESCCN1CCC(Nc2cnc3ccc(CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1
InChIInChI=1S/C29H30F2N6O2/c1-2-36-9-7-22(8-10-36)35-23-13-21-11-19(4-6-27(21)33-15-23)14-34-28(38)24-16-32-18-37(29(24)39)17-20-3-5-25(30)26(31)12-20/h3-6,11-13,15-16,18,22,35H,2,7-10,14,17H2,1H3,(H,34,38)
InChIKeyRRPVCQFRGWQHFJ-UHFFFAOYSA-N
XLogP3.94
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]methyl]-N-methylquinoline-3-carboxamide
CID 67477766
1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477945
N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 67477985
1-[(3,4-difluorophenyl)methyl]-N-[[4-(dimethylamino)quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477894
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 53495241
N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 67186830
1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477819
1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
CID 123671838
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide
CID 67477873
1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477954
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476245
N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 44621953

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide (CID 67477966) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide is CCN1CCC(Nc2cnc3ccc(CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is RRPVCQFRGWQHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-2-36-9-7-22(8-10-36)35-23-13-21-11-19(4-6-27(21)33-15-23)14-34-28(38)24-16-32-18-37(29(24)39)17-20-3-5-25(30)26(31)12-20/h3-6,11-13,15-16,18,22,35H,2,7-10,14,17H2,1H3,(H,34,38).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67477966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).