2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

C29H32BrN7O — CID 78357916

IUPAC2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cn3)ncc12
InChIInChI=1S/C29H32BrN7O/c1-20-24-18-32-29(34-27(24)37(28(38)26(20)30)22-9-5-6-10-22)33-25-12-11-23(17-31-25)36-15-13-35(14-16-36)19-21-7-3-2-4-8-21/h2-4,7-8,11-12,17-18,22H,5-6,9-10,13-16,19H2,1H3,(H,31,32,33,34)
InChIKeyYECBXOBBACKTHS-UHFFFAOYSA-N
MW574.53 g/mol
LogP5.44
Rot. Bonds6

About 2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 78357916) has the molecular formula C29H32BrN7O and a molecular weight of 574.53 g/mol. Its IUPAC name is 2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID78357916
Molecular FormulaC29H32BrN7O
Molecular Weight574.53 g/mol
Exact Mass573.19
IUPAC Name2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cn3)ncc12
InChIInChI=1S/C29H32BrN7O/c1-20-24-18-32-29(34-27(24)37(28(38)26(20)30)22-9-5-6-10-22)33-25-12-11-23(17-31-25)36-15-13-35(14-16-36)19-21-7-3-2-4-8-21/h2-4,7-8,11-12,17-18,22H,5-6,9-10,13-16,19H2,1H3,(H,31,32,33,34)
InChIKeyYECBXOBBACKTHS-UHFFFAOYSA-N
XLogP5.44
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 78357916) is 2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cn3)ncc12.
What is the InChIKey of 2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YECBXOBBACKTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN7O/c1-20-24-18-32-29(34-27(24)37(28(38)26(20)30)22-9-5-6-10-22)33-25-12-11-23(17-31-25)36-15-13-35(14-16-36)19-21-7-3-2-4-8-21/h2-4,7-8,11-12,17-18,22H,5-6,9-10,13-16,19H2,1H3,(H,31,32,33,34).
What are the key properties of 2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 574.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 78357916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).