N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide

C25H27N7O3 — CID 46553686

IUPACN-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3C)cnc21
InChIInChI=1S/C25H27N7O3/c1-3-10-32-22-18(24(34)28-25(32)35)12-17(14-26-22)23(33)27-19-13-16(9-8-15(19)2)21-30-29-20-7-5-4-6-11-31(20)21/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,27,33)(H,28,34,35)
InChIKeyQASPFGRQKXOZDK-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.04
Rot. Bonds5

About N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide

N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46553686) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID46553686
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC NameN-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3C)cnc21
InChIInChI=1S/C25H27N7O3/c1-3-10-32-22-18(24(34)28-25(32)35)12-17(14-26-22)23(33)27-19-13-16(9-8-15(19)2)21-30-29-20-7-5-4-6-11-31(20)21/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,27,33)(H,28,34,35)
InChIKeyQASPFGRQKXOZDK-UHFFFAOYSA-N
XLogP3.04
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2,4-dioxo-N-(2-piperidin-1-yl-3-pyridinyl)-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 55980838
4-ethoxy-3-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 86938065
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33130406
N-(4-bromo-3-methylphenyl)-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 36762244
3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 35012646
5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide
CID 35010182
2,4-dioxo-1-propyl-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 51932414
N-(4-acetamido-3-chlorophenyl)-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46553052
ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate
CID 46552567
2,4-dichloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33124501
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 33131474
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55545741

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide (CID 46553686) is N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide is CCCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3C)cnc21.
What is the InChIKey of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QASPFGRQKXOZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-3-10-32-22-18(24(34)28-25(32)35)12-17(14-26-22)23(33)27-19-13-16(9-8-15(19)2)21-30-29-20-7-5-4-6-11-31(20)21/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,27,33)(H,28,34,35).
What are the key properties of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide?
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46553686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).