8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one

C30H37ClN8O — CID 177381193

IUPAC8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCNCC5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIInChI=1S/C30H37ClN8O/c1-21-6-4-7-27(36-21)22-8-9-24(26(31)19-22)25-18-23-20-35-30(34-11-5-14-38-16-12-33-13-17-38)37-28(23)39(29(25)40)15-3-2-10-32/h4,6-9,18-20,33H,2-3,5,10-17,32H2,1H3,(H,34,35,37)
InChIKeyBQUHUDOWTAYJIL-UHFFFAOYSA-N
MW561.13 g/mol
LogP3.93
Rot. Bonds11

About 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one

8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 177381193) has the molecular formula C30H37ClN8O and a molecular weight of 561.13 g/mol. Its IUPAC name is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID177381193
Molecular FormulaC30H37ClN8O
Molecular Weight561.13 g/mol
Exact Mass560.28
IUPAC Name8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCNCC5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIInChI=1S/C30H37ClN8O/c1-21-6-4-7-27(36-21)22-8-9-24(26(31)19-22)25-18-23-20-35-30(34-11-5-14-38-16-12-33-13-17-38)37-28(23)39(29(25)40)15-3-2-10-32/h4,6-9,18-20,33H,2-3,5,10-17,32H2,1H3,(H,34,35,37)
InChIKeyBQUHUDOWTAYJIL-UHFFFAOYSA-N
XLogP3.93
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.13
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one (CID 177381193) is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)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-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one is Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCNCC5)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-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BQUHUDOWTAYJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN8O/c1-21-6-4-7-27(36-21)22-8-9-24(26(31)19-22)25-18-23-20-35-30(34-11-5-14-38-16-12-33-13-17-38)37-28(23)39(29(25)40)15-3-2-10-32/h4,6-9,18-20,33H,2-3,5,10-17,32H2,1H3,(H,34,35,37).
What are the key properties of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one?
8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 561.13 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3-piperazin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 177381193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).