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

C45H54FN13O3 — CID 176911068

IUPAC6-acetyl-8-cyclopentyl-2-[[5-[4-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CN5CCN(c6cc(N[C@@H]7CCCN(c8cccc(F)c8)C7)ncn6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C45H54FN13O3/c1-30-37-26-48-45(53-43(37)59(34-9-3-4-10-34)44(62)42(30)31(2)60)52-38-13-12-36(25-47-38)55-19-21-57(22-20-55)41(61)28-54-15-17-56(18-16-54)40-24-39(49-29-50-40)51-33-8-6-14-58(27-33)35-11-5-7-32(46)23-35/h5,7,11-13,23-26,29,33-34H,3-4,6,8-10,14-22,27-28H2,1-2H3,(H,49,50,51)(H,47,48,52,53)/t33-/m1/s1
InChIKeyKFZNWZNWMWMZQN-MGBGTMOVSA-N
MW844.01 g/mol
LogP5.04
Rot. Bonds11

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

6-acetyl-8-cyclopentyl-2-[[5-[4-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 176911068) has the molecular formula C45H54FN13O3 and a molecular weight of 844.01 g/mol. Its IUPAC name is 6-acetyl-8-cyclopentyl-2-[[5-[4-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-8-cyclopentyl-2-[[5-[4-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID176911068
Molecular FormulaC45H54FN13O3
Molecular Weight844.01 g/mol
Exact Mass843.45
IUPAC Name6-acetyl-8-cyclopentyl-2-[[5-[4-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CN5CCN(c6cc(N[C@@H]7CCCN(c8cccc(F)c8)C7)ncn6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C45H54FN13O3/c1-30-37-26-48-45(53-43(37)59(34-9-3-4-10-34)44(62)42(30)31(2)60)52-38-13-12-36(25-47-38)55-19-21-57(22-20-55)41(61)28-54-15-17-56(18-16-54)40-24-39(49-29-50-40)51-33-8-6-14-58(27-33)35-11-5-7-32(46)23-35/h5,7,11-13,23-26,29,33-34H,3-4,6,8-10,14-22,27-28H2,1-2H3,(H,49,50,51)(H,47,48,52,53)/t33-/m1/s1
InChIKeyKFZNWZNWMWMZQN-MGBGTMOVSA-N
XLogP5.04
TPSA160.85 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.01
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

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Launch Full Analysis

Related Compounds

6-acetyl-8-cyclopentyl-5-methyl-2-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 10173482
4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzaldehyde
CID 129276161
6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 171358775
methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate
CID 134589117
8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide
CID 137365246
6-acetyl-2-[[5-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 118699829
6-acetyl-8-cyclopentyl-2-[[5-[4-[4-(2-hydroxyacetyl)benzoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 158021764
(E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione
CID 167766085
6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde
CID 145330774
phenyl 4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 178071479
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 5330303
3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide
CID 164615277

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[4-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]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-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 176911068) is 6-acetyl-8-cyclopentyl-2-[[5-[4-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]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-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]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-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CN5CCN(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-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KFZNWZNWMWMZQN-MGBGTMOVSA-N. The full InChI is InChI=1S/C45H54FN13O3/c1-30-37-26-48-45(53-43(37)59(34-9-3-4-10-34)44(62)42(30)31(2)60)52-38-13-12-36(25-47-38)55-19-21-57(22-20-55)41(61)28-54-15-17-56(18-16-54)40-24-39(49-29-50-40)51-33-8-6-14-58(27-33)35-11-5-7-32(46)23-35/h5,7,11-13,23-26,29,33-34H,3-4,6,8-10,14-22,27-28H2,1-2H3,(H,49,50,51)(H,47,48,52,53)/t33-/m1/s1.
What are the key properties of 6-acetyl-8-cyclopentyl-2-[[5-[4-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
6-acetyl-8-cyclopentyl-2-[[5-[4-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 844.01 g/mol, XLogP of 5.04, 11 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-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 176911068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).