N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C29H28FN5O3 — CID 68585801

IUPACN-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2cc(F)ccc2C)CC3)cc1
InChIInChI=1S/C29H28FN5O3/c1-19-8-11-21(30)16-26(19)33-29(37)34-15-14-25-24(18-34)27(36)35(22-6-4-3-5-7-22)28(32-25)31-17-20-9-12-23(38-2)13-10-20/h3-13,16H,14-15,17-18H2,1-2H3,(H,31,32)(H,33,37)
InChIKeyOCRITPQJLKKTOO-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.89
Rot. Bonds6

About N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 68585801) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID68585801
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC NameN-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2cc(F)ccc2C)CC3)cc1
InChIInChI=1S/C29H28FN5O3/c1-19-8-11-21(30)16-26(19)33-29(37)34-15-14-25-24(18-34)27(36)35(22-6-4-3-5-7-22)28(32-25)31-17-20-9-12-23(38-2)13-10-20/h3-13,16H,14-15,17-18H2,1-2H3,(H,31,32)(H,33,37)
InChIKeyOCRITPQJLKKTOO-UHFFFAOYSA-N
XLogP4.89
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 68585801) is N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is COc1ccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2cc(F)ccc2C)CC3)cc1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is OCRITPQJLKKTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-19-8-11-21(30)16-26(19)33-29(37)34-15-14-25-24(18-34)27(36)35(22-6-4-3-5-7-22)28(32-25)31-17-20-9-12-23(38-2)13-10-20/h3-13,16H,14-15,17-18H2,1-2H3,(H,31,32)(H,33,37).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 68585801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).