2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one

C29H34N6O — CID 168916829

IUPAC2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2cc(-c3ccccc3)n(Cc3ccc(CN4CCCC4)cc3)c(=O)c12
InChIInChI=1S/C29H34N6O/c1-2-3-15-31-27-26-24(32-29(30)33-27)18-25(23-9-5-4-6-10-23)35(28(26)36)20-22-13-11-21(12-14-22)19-34-16-7-8-17-34/h4-6,9-14,18H,2-3,7-8,15-17,19-20H2,1H3,(H3,30,31,32,33)
InChIKeyNUCYAHXMQFMTDG-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.90
Rot. Bonds9

About 2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one

2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 168916829) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
PubChem CID168916829
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2cc(-c3ccccc3)n(Cc3ccc(CN4CCCC4)cc3)c(=O)c12
InChIInChI=1S/C29H34N6O/c1-2-3-15-31-27-26-24(32-29(30)33-27)18-25(23-9-5-4-6-10-23)35(28(26)36)20-22-13-11-21(12-14-22)19-34-16-7-8-17-34/h4-6,9-14,18H,2-3,7-8,15-17,19-20H2,1H3,(H3,30,31,32,33)
InChIKeyNUCYAHXMQFMTDG-UHFFFAOYSA-N
XLogP4.90
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (CID 168916829) is 2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is CCCCNc1nc(N)nc2cc(-c3ccccc3)n(Cc3ccc(CN4CCCC4)cc3)c(=O)c12.
What is the InChIKey of 2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is NUCYAHXMQFMTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c1-2-3-15-31-27-26-24(32-29(30)33-27)18-25(23-9-5-4-6-10-23)35(28(26)36)20-22-13-11-21(12-14-22)19-34-16-7-8-17-34/h4-6,9-14,18H,2-3,7-8,15-17,19-20H2,1H3,(H3,30,31,32,33).
What are the key properties of 2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 482.63 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 168916829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).