6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C23H27BrN6O — CID 5330278

IUPAC6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIInChI=1S/C23H27BrN6O/c1-15-19-14-26-23(27-16-6-8-17(9-7-16)29-12-10-25-11-13-29)28-21(19)30(22(31)20(15)24)18-4-2-3-5-18/h6-9,14,18,25H,2-5,10-13H2,1H3,(H,26,27,28)
InChIKeyNTQUCCVMCHSPRQ-UHFFFAOYSA-N
MW483.41 g/mol
LogP4.13
Rot. Bonds4

About 6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330278) has the molecular formula C23H27BrN6O and a molecular weight of 483.41 g/mol. Its IUPAC name is 6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID5330278
Molecular FormulaC23H27BrN6O
Molecular Weight483.41 g/mol
Exact Mass482.14
IUPAC Name6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIInChI=1S/C23H27BrN6O/c1-15-19-14-26-23(27-16-6-8-17(9-7-16)29-12-10-25-11-13-29)28-21(19)30(22(31)20(15)24)18-4-2-3-5-18/h6-9,14,18,25H,2-5,10-13H2,1H3,(H,26,27,28)
InChIKeyNTQUCCVMCHSPRQ-UHFFFAOYSA-N
XLogP4.13
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.13
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 6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 5330278) is 6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12.
What is the InChIKey of 6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NTQUCCVMCHSPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN6O/c1-15-19-14-26-23(27-16-6-8-17(9-7-16)29-12-10-25-11-13-29)28-21(19)30(22(31)20(15)24)18-4-2-3-5-18/h6-9,14,18,25H,2-5,10-13H2,1H3,(H,26,27,28).
What are the key properties of 6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 483.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).