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

C32H33ClN6O2 — CID 177381194

IUPAC8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(CCCO)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIInChI=1S/C32H33ClN6O2/c1-21-6-4-8-29(36-21)23-11-14-26(28(33)19-23)27-18-24-20-35-32(37-25-12-9-22(10-13-25)7-5-17-40)38-30(24)39(31(27)41)16-3-2-15-34/h4,6,8-14,18-20,40H,2-3,5,7,15-17,34H2,1H3,(H,35,37,38)
InChIKeyQPAJCWKXQKBAGZ-UHFFFAOYSA-N
MW569.11 g/mol
LogP5.89
Rot. Bonds11

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

8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 177381194) has the molecular formula C32H33ClN6O2 and a molecular weight of 569.11 g/mol. Its IUPAC name is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID177381194
Molecular FormulaC32H33ClN6O2
Molecular Weight569.11 g/mol
Exact Mass568.24
IUPAC Name8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(CCCO)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIInChI=1S/C32H33ClN6O2/c1-21-6-4-8-29(36-21)23-11-14-26(28(33)19-23)27-18-24-20-35-32(37-25-12-9-22(10-13-25)7-5-17-40)38-30(24)39(31(27)41)16-3-2-15-34/h4,6,8-14,18-20,40H,2-3,5,7,15-17,34H2,1H3,(H,35,37,38)
InChIKeyQPAJCWKXQKBAGZ-UHFFFAOYSA-N
XLogP5.89
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.11
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 177381194) is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(CCCO)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1.
What is the InChIKey of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QPAJCWKXQKBAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O2/c1-21-6-4-8-29(36-21)23-11-14-26(28(33)19-23)27-18-24-20-35-32(37-25-12-9-22(10-13-25)7-5-17-40)38-30(24)39(31(27)41)16-3-2-15-34/h4,6,8-14,18-20,40H,2-3,5,7,15-17,34H2,1H3,(H,35,37,38).
What are the key properties of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 569.11 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-(3-hydroxypropyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 177381194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).