5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide

C56H67FN10O7S — CID 157355033

IUPAC5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide
SMILESCC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(C(=O)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C56H67FN10O7S/c1-34-43-32-59-46(61-52(43)67(41-14-8-9-15-41)55(73)49(34)36(3)68)30-40-23-24-42(31-58-40)64-26-28-65(29-27-64)48(70)18-10-17-47(69)63(4)35(2)53(72)62-50(37-12-6-5-7-13-37)56(74)66-25-11-16-45(66)54-60-44(33-75-54)51(71)38-19-21-39(57)22-20-38/h19-24,31-33,35,37,41,45,50H,5-18,25-30H2,1-4H3,(H,62,72)/t35-,45-,50-/m0/s1
InChIKeyBHZFXASUMSVMGS-YXNAAVGFSA-N
MW1043.28 g/mol
LogP7.32
Rot. Bonds17

About 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide

5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 157355033) has the molecular formula C56H67FN10O7S and a molecular weight of 1043.28 g/mol. Its IUPAC name is 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide
PubChem CID157355033
Molecular FormulaC56H67FN10O7S
Molecular Weight1043.28 g/mol
Exact Mass1042.49
IUPAC Name5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide
SMILESCC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(C(=O)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C56H67FN10O7S/c1-34-43-32-59-46(61-52(43)67(41-14-8-9-15-41)55(73)49(34)36(3)68)30-40-23-24-42(31-58-40)64-26-28-65(29-27-64)48(70)18-10-17-47(69)63(4)35(2)53(72)62-50(37-12-6-5-7-13-37)56(74)66-25-11-16-45(66)54-60-44(33-75-54)51(71)38-19-21-39(57)22-20-38/h19-24,31-33,35,37,41,45,50H,5-18,25-30H2,1-4H3,(H,62,72)/t35-,45-,50-/m0/s1
InChIKeyBHZFXASUMSVMGS-YXNAAVGFSA-N
XLogP7.32
TPSA200.97 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.28
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

2-[[4-[[4-[[amino-(3-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 145973581
N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 155529393
(2S,4R)-1-[(2S)-2-[8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 156012597
2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 145951492
N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 155516848
N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(3-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 155531013
(2S,4R)-1-[(2S)-2-[5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 172451868
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 172419712
[5-(4-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(1,8-naphthyridin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10183112
[5-(4-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(pyrido[2,3-b]pyrazin-3-ylamino)methyl]piperidin-1-yl]methanone
CID 10204980
[5-(4-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(pyrido[2,3-b]pyrazin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10298371
N-[(3R)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 44469893

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide (CID 157355033) is 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide is CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(C(=O)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is BHZFXASUMSVMGS-YXNAAVGFSA-N. The full InChI is InChI=1S/C56H67FN10O7S/c1-34-43-32-59-46(61-52(43)67(41-14-8-9-15-41)55(73)49(34)36(3)68)30-40-23-24-42(31-58-40)64-26-28-65(29-27-64)48(70)18-10-17-47(69)63(4)35(2)53(72)62-50(37-12-6-5-7-13-37)56(74)66-25-11-16-45(66)54-60-44(33-75-54)51(71)38-19-21-39(57)22-20-38/h19-24,31-33,35,37,41,45,50H,5-18,25-30H2,1-4H3,(H,62,72)/t35-,45-,50-/m0/s1.
What are the key properties of 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide?
5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 1043.28 g/mol, XLogP of 7.32, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 157355033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).