6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C48H60FN13O3 — CID 176911100

IUPAC6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCN5CCN(c6cc(N[C@@H]7CCCN(c8cccc(F)c8)C7)ncn6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C48H60FN13O3/c1-33-40-30-51-48(56-46(40)62(37-11-3-4-12-37)47(65)45(33)34(2)63)55-41-16-15-39(29-50-41)58-23-25-60(26-24-58)44(64)14-5-6-17-57-19-21-59(22-20-57)43-28-42(52-32-53-43)54-36-10-8-18-61(31-36)38-13-7-9-35(49)27-38/h7,9,13,15-16,27-30,32,36-37H,3-6,8,10-12,14,17-26,31H2,1-2H3,(H,52,53,54)(H,50,51,55,56)/t36-/m1/s1
InChIKeyIGDGCMRDCJPTIT-PSXMRANNSA-N
MW886.09 g/mol
LogP6.21
Rot. Bonds14

About 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 176911100) has the molecular formula C48H60FN13O3 and a molecular weight of 886.09 g/mol. Its IUPAC name is 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID176911100
Molecular FormulaC48H60FN13O3
Molecular Weight886.09 g/mol
Exact Mass885.49
IUPAC Name6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCN5CCN(c6cc(N[C@@H]7CCCN(c8cccc(F)c8)C7)ncn6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C48H60FN13O3/c1-33-40-30-51-48(56-46(40)62(37-11-3-4-12-37)47(65)45(33)34(2)63)55-41-16-15-39(29-50-41)58-23-25-60(26-24-58)44(64)14-5-6-17-57-19-21-59(22-20-57)43-28-42(52-32-53-43)54-36-10-8-18-61(31-36)38-13-7-9-35(49)27-38/h7,9,13,15-16,27-30,32,36-37H,3-6,8,10-12,14,17-26,31H2,1-2H3,(H,52,53,54)(H,50,51,55,56)/t36-/m1/s1
InChIKeyIGDGCMRDCJPTIT-PSXMRANNSA-N
XLogP6.21
TPSA160.85 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.09
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

Palbociclib
CID 5330286
Dalpiciclib
CID 86279927
Palbociclib hydrochloride
CID 11431660
Pyrido-[2,3-d]-pyrimidin-7-one 20
CID 5330262
8-cyclohexyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330263
8-cyclopentyl-6-fluoro-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330265
Pyrido-[2,3-d]-pyrimidin-7-one 23
CID 5330266
8-cyclopentyl-6-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330267
Pyrido-[2,3-d]-pyrimidin-7-one 25
CID 5330268
Pyrido-[2,3-d]-pyrimidin-7-one 33
CID 5330276
8-cyclopentyl-6-acetyl-5-methyl-2-((4-(piperazin-1-yl)phenyl)amino)-7H,8H-pyrido(2,3-d)pyrimidin-7-one
CID 5330279
Pyrido[2,3-d]pyriMidin-7(8H)-one, 8-cyclopentyl-5-Methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]aMino]-
CID 5330281

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 176911100) is 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCN5CCN(c6cc(N[C@@H]7CCCN(c8cccc(F)c8)C7)ncn6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IGDGCMRDCJPTIT-PSXMRANNSA-N. The full InChI is InChI=1S/C48H60FN13O3/c1-33-40-30-51-48(56-46(40)62(37-11-3-4-12-37)47(65)45(33)34(2)63)55-41-16-15-39(29-50-41)58-23-25-60(26-24-58)44(64)14-5-6-17-57-19-21-59(22-20-57)43-28-42(52-32-53-43)54-36-10-8-18-61(31-36)38-13-7-9-35(49)27-38/h7,9,13,15-16,27-30,32,36-37H,3-6,8,10-12,14,17-26,31H2,1-2H3,(H,52,53,54)(H,50,51,55,56)/t36-/m1/s1.
What are the key properties of 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 886.09 g/mol, XLogP of 6.21, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-8-cyclopentyl-2-[[5-[4-[5-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 176911100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).