8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C25H32N6O2 — CID 5330348

IUPAC8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc12
InChIInChI=1S/C25H32N6O2/c1-18-16-23(33)31(21-4-2-3-5-21)24-22(18)17-26-25(28-24)27-19-6-8-20(9-7-19)30-12-10-29(11-13-30)14-15-32/h6-9,16-17,21,32H,2-5,10-15H2,1H3,(H,26,27,28)
InChIKeyARWTTWBSMVHBPU-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.07
Rot. Bonds6

About 8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330348) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5330348
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc12
InChIInChI=1S/C25H32N6O2/c1-18-16-23(33)31(21-4-2-3-5-21)24-22(18)17-26-25(28-24)27-19-6-8-20(9-7-19)30-12-10-29(11-13-30)14-15-32/h6-9,16-17,21,32H,2-5,10-15H2,1H3,(H,26,27,28)
InChIKeyARWTTWBSMVHBPU-UHFFFAOYSA-N
XLogP3.07
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Palbociclib
CID 5330286
PD-0183812
CID 5330258
Narazaciclib
CID 56649281
2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
CID 11270500
Palbociclib hydrochloride
CID 11431660
8-Ethyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330199
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227
8-butyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330228

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 5330348) is 8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc12.
What is the InChIKey of 8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ARWTTWBSMVHBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-18-16-23(33)31(21-4-2-3-5-21)24-22(18)17-26-25(28-24)27-19-6-8-20(9-7-19)30-12-10-29(11-13-30)14-15-32/h6-9,16-17,21,32H,2-5,10-15H2,1H3,(H,26,27,28).
What are the key properties of 8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 448.57 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).