8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide

C58H72FN11O7S — CID 146224844

About 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide

8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide (PubChem CID 146224844) has the molecular formula C58H72FN11O7S and a molecular weight of 1086.35 g/mol. Its IUPAC name is 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide.

Molecular Properties

• Compound Name: 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide
• PubChem CID: 146224844
• Molecular Formula: C58H72FN11O7S
• Molecular Weight: 1086.35 g/mol
• Exact Mass: 1085.53
• IUPAC Name: 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCC(=O)N(C)C(C)C(=O)NC(C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C58H72FN11O7S/c1-36-44-34-61-58(65-53(44)70(42-17-12-13-18-42)56(76)50(36)38(3)71)63-47-27-26-43(33-60-47)67-29-31-68(32-30-67)49(73)21-11-6-5-10-20-48(72)66(4)37(2)54(75)64-51(39-15-8-7-9-16-39)57(77)69-28-14-19-46(69)55-62-45(35-78-55)52(74)40-22-24-41(59)25-23-40/h22-27,33-35,37,39,42,46,51H,5-21,28-32H2,1-4H3,(H,64,75)(H,60,61,63,65)/t37?,46-,51?/m0/s1
• InChIKey: YGYAMNQLFZZEJO-MDYQFQKXSA-N
• XLogP: 8.65
• TPSA: 213.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.35
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide?

The IUPAC name of 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide (CID 146224844) is 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide.

What is the SMILES notation for 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide?

The canonical SMILES for 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCC(=O)N(C)C(C)C(=O)NC(C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide?

The InChIKey is YGYAMNQLFZZEJO-MDYQFQKXSA-N. The full InChI is InChI=1S/C58H72FN11O7S/c1-36-44-34-61-58(65-53(44)70(42-17-12-13-18-42)56(76)50(36)38(3)71)63-47-27-26-43(33-60-47)67-29-31-68(32-30-67)49(73)21-11-6-5-10-20-48(72)66(4)37(2)54(75)64-51(39-15-8-7-9-16-39)57(77)69-28-14-19-46(69)55-62-45(35-78-55)52(74)40-22-24-41(59)25-23-40/h22-27,33-35,37,39,42,46,51H,5-21,28-32H2,1-4H3,(H,64,75)(H,60,61,63,65)/t37?,46-,51?/m0/s1.

What are the key properties of 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide?

8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide has a molecular weight of 1086.35 g/mol, XLogP of 8.65, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[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-8-oxooctanamide is sourced from PubChem (CID 146224844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).