6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

C32H34N8O2 — CID 90210684

IUPAC6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(Nc2ncc3cc(-c4ccc(-c5nccn5C)cc4)c(=O)n(C4CCOC4)c3n2)ccc1N1CCNCC1
InChIInChI=1S/C32H34N8O2/c1-21-17-25(7-8-28(21)39-14-10-33-11-15-39)36-32-35-19-24-18-27(31(41)40(30(24)37-32)26-9-16-42-20-26)22-3-5-23(6-4-22)29-34-12-13-38(29)2/h3-8,12-13,17-19,26,33H,9-11,14-16,20H2,1-2H3,(H,35,36,37)
InChIKeyOVAJULDYQHCFAH-UHFFFAOYSA-N
MW562.68 g/mol
LogP4.28
Rot. Bonds6

About 6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210684) has the molecular formula C32H34N8O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is 6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID90210684
Molecular FormulaC32H34N8O2
Molecular Weight562.68 g/mol
Exact Mass562.28
IUPAC Name6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(Nc2ncc3cc(-c4ccc(-c5nccn5C)cc4)c(=O)n(C4CCOC4)c3n2)ccc1N1CCNCC1
InChIInChI=1S/C32H34N8O2/c1-21-17-25(7-8-28(21)39-14-10-33-11-15-39)36-32-35-19-24-18-27(31(41)40(30(24)37-32)26-9-16-42-20-26)22-3-5-23(6-4-22)29-34-12-13-38(29)2/h3-8,12-13,17-19,26,33H,9-11,14-16,20H2,1-2H3,(H,35,36,37)
InChIKeyOVAJULDYQHCFAH-UHFFFAOYSA-N
XLogP4.28
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 90210684) is 6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1cc(Nc2ncc3cc(-c4ccc(-c5nccn5C)cc4)c(=O)n(C4CCOC4)c3n2)ccc1N1CCNCC1.
What is the InChIKey of 6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OVAJULDYQHCFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O2/c1-21-17-25(7-8-28(21)39-14-10-33-11-15-39)36-32-35-19-24-18-27(31(41)40(30(24)37-32)26-9-16-42-20-26)22-3-5-23(6-4-22)29-34-12-13-38(29)2/h3-8,12-13,17-19,26,33H,9-11,14-16,20H2,1-2H3,(H,35,36,37).
What are the key properties of 6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 562.68 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).