8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C32H34ClN7O — CID 177381191

IUPAC8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(-c3cc4cnc(NCCCc5ccc(N)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIInChI=1S/C32H34ClN7O/c1-21-6-4-8-29(38-21)23-11-14-26(28(33)19-23)27-18-24-20-37-32(36-16-5-7-22-9-12-25(35)13-10-22)39-30(24)40(31(27)41)17-3-2-15-34/h4,6,8-14,18-20H,2-3,5,7,15-17,34-35H2,1H3,(H,36,37,39)
InChIKeyZXUWYRWWPADNPA-UHFFFAOYSA-N
MW568.13 g/mol
LogP5.85
Rot. Bonds11

About 8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 177381191) has the molecular formula C32H34ClN7O and a molecular weight of 568.13 g/mol. Its IUPAC name is 8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID177381191
Molecular FormulaC32H34ClN7O
Molecular Weight568.13 g/mol
Exact Mass567.25
IUPAC Name8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(-c3cc4cnc(NCCCc5ccc(N)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIInChI=1S/C32H34ClN7O/c1-21-6-4-8-29(38-21)23-11-14-26(28(33)19-23)27-18-24-20-37-32(36-16-5-7-22-9-12-25(35)13-10-22)39-30(24)40(31(27)41)17-3-2-15-34/h4,6,8-14,18-20H,2-3,5,7,15-17,34-35H2,1H3,(H,36,37,39)
InChIKeyZXUWYRWWPADNPA-UHFFFAOYSA-N
XLogP5.85
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.13
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 177381191) is 8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is Cc1cccc(-c2ccc(-c3cc4cnc(NCCCc5ccc(N)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1.
What is the InChIKey of 8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZXUWYRWWPADNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O/c1-21-6-4-8-29(38-21)23-11-14-26(28(33)19-23)27-18-24-20-37-32(36-16-5-7-22-9-12-25(35)13-10-22)39-30(24)40(31(27)41)17-3-2-15-34/h4,6,8-14,18-20H,2-3,5,7,15-17,34-35H2,1H3,(H,36,37,39).
What are the key properties of 8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 568.13 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminobutyl)-2-[3-(4-aminophenyl)propylamino]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 177381191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).