N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C33H28F2N6O2 — CID 68588397

IUPACN-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1CCc2nc(NCc3ccccc3Cc3ccncc3)n(-c3ccccc3)c(=O)c2C1
InChIInChI=1S/C33H28F2N6O2/c34-28-11-10-25(19-29(28)35)38-33(43)40-17-14-30-27(21-40)31(42)41(26-8-2-1-3-9-26)32(39-30)37-20-24-7-5-4-6-23(24)18-22-12-15-36-16-13-22/h1-13,15-16,19H,14,17-18,20-21H2,(H,37,39)(H,38,43)
InChIKeyUNEDXLMTEUXFFN-UHFFFAOYSA-N
MW578.62 g/mol
LogP5.70
Rot. Bonds7

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

N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 68588397) has the molecular formula C33H28F2N6O2 and a molecular weight of 578.62 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID68588397
Molecular FormulaC33H28F2N6O2
Molecular Weight578.62 g/mol
Exact Mass578.22
IUPAC NameN-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1CCc2nc(NCc3ccccc3Cc3ccncc3)n(-c3ccccc3)c(=O)c2C1
InChIInChI=1S/C33H28F2N6O2/c34-28-11-10-25(19-29(28)35)38-33(43)40-17-14-30-27(21-40)31(42)41(26-8-2-1-3-9-26)32(39-30)37-20-24-7-5-4-6-23(24)18-22-12-15-36-16-13-22/h1-13,15-16,19H,14,17-18,20-21H2,(H,37,39)(H,38,43)
InChIKeyUNEDXLMTEUXFFN-UHFFFAOYSA-N
XLogP5.70
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 68588397) is N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(Nc1ccc(F)c(F)c1)N1CCc2nc(NCc3ccccc3Cc3ccncc3)n(-c3ccccc3)c(=O)c2C1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is UNEDXLMTEUXFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O2/c34-28-11-10-25(19-29(28)35)38-33(43)40-17-14-30-27(21-40)31(42)41(26-8-2-1-3-9-26)32(39-30)37-20-24-7-5-4-6-23(24)18-22-12-15-36-16-13-22/h1-13,15-16,19H,14,17-18,20-21H2,(H,37,39)(H,38,43).
What are the key properties of N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 578.62 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[[2-(pyridin-4-ylmethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 68588397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).