N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide

C27H29ClN6O2 — CID 10368854

IUPACN-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
SMILESCCC(c1nc2ncc(Cl)cc2c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)c1ccncc1
InChIInChI=1S/C27H29ClN6O2/c1-4-23(33(15-14-32(2)3)26(35)20-10-12-29-13-11-20)25-31-24-22(16-21(28)17-30-24)27(36)34(25)18-19-8-6-5-7-9-19/h5-13,16-17,23H,4,14-15,18H2,1-3H3
InChIKeyXWKLPKTYCCJDAY-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.04
Rot. Bonds9

About N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide

N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide (PubChem CID 10368854) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
PubChem CID10368854
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC NameN-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
SMILESCCC(c1nc2ncc(Cl)cc2c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)c1ccncc1
InChIInChI=1S/C27H29ClN6O2/c1-4-23(33(15-14-32(2)3)26(35)20-10-12-29-13-11-20)25-31-24-22(16-21(28)17-30-24)27(36)34(25)18-19-8-6-5-7-9-19/h5-13,16-17,23H,4,14-15,18H2,1-3H3
InChIKeyXWKLPKTYCCJDAY-UHFFFAOYSA-N
XLogP4.04
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(3-benzyl-7-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10436721
N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
CID 10239605
2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide
CID 10029678
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10367544
N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 10346007
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide
CID 10345199
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea
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N-(2-aminoethyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11755427
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54756913
3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42714465
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42711779
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide
CID 10389294

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide?
The IUPAC name of N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide (CID 10368854) is N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide is CCC(c1nc2ncc(Cl)cc2c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)c1ccncc1.
What is the InChIKey of N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide?
The InChIKey is XWKLPKTYCCJDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-4-23(33(15-14-32(2)3)26(35)20-10-12-29-13-11-20)25-31-24-22(16-21(28)17-30-24)27(36)34(25)18-19-8-6-5-7-9-19/h5-13,16-17,23H,4,14-15,18H2,1-3H3.
What are the key properties of N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide?
N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 10368854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).