5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C21H26N6O — CID 5330340

IUPAC5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIInChI=1S/C21H26N6O/c1-14(2)27-19(28)12-15(3)18-13-23-21(25-20(18)27)24-16-4-6-17(7-5-16)26-10-8-22-9-11-26/h4-7,12-14,22H,8-11H2,1-3H3,(H,23,24,25)
InChIKeyMCTQZILVMGKIKD-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.83
Rot. Bonds4

About 5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330340) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5330340
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIInChI=1S/C21H26N6O/c1-14(2)27-19(28)12-15(3)18-13-23-21(25-20(18)27)24-16-4-6-17(7-5-16)26-10-8-22-9-11-26/h4-7,12-14,22H,8-11H2,1-3H3,(H,23,24,25)
InChIKeyMCTQZILVMGKIKD-UHFFFAOYSA-N
XLogP2.83
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 5330340) is 5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12.
What is the InChIKey of 5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MCTQZILVMGKIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14(2)27-19(28)12-15(3)18-13-23-21(25-20(18)27)24-16-4-6-17(7-5-16)26-10-8-22-9-11-26/h4-7,12-14,22H,8-11H2,1-3H3,(H,23,24,25).
What are the key properties of 5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 378.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).