6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide

C56H68FN11O7S — CID 134605802

About 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide

6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide (PubChem CID 134605802) has the molecular formula C56H68FN11O7S and a molecular weight of 1058.29 g/mol. Its IUPAC name is 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide.

Molecular Properties

• Compound Name: 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide
• PubChem CID: 134605802
• Molecular Formula: C56H68FN11O7S
• Molecular Weight: 1058.29 g/mol
• Exact Mass: 1057.50
• IUPAC Name: 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCC(=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
• InChI: InChI=1S/C56H68FN11O7S/c1-34-42-32-59-56(63-51(42)68(40-15-8-9-16-40)54(74)48(34)36(3)69)61-45-25-24-41(31-58-45)65-27-29-66(30-28-65)47(71)19-11-10-18-46(70)64(4)35(2)52(73)62-49(37-13-6-5-7-14-37)55(75)67-26-12-17-44(67)53-60-43(33-76-53)50(72)38-20-22-39(57)23-21-38/h20-25,31-33,35,37,40,44,49H,5-19,26-30H2,1-4H3,(H,62,73)(H,58,59,61,63)/t35-,44-,49-/m0/s1
• InChIKey: CLTDFBMOYMBAAF-SYEYLFFVSA-N
• XLogP: 7.87
• TPSA: 213.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.29
LogP ≤ 5	7.87
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 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide?

The IUPAC name of 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide (CID 134605802) is 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide.

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

The canonical SMILES for 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCC(=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 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide?

The InChIKey is CLTDFBMOYMBAAF-SYEYLFFVSA-N. The full InChI is InChI=1S/C56H68FN11O7S/c1-34-42-32-59-56(63-51(42)68(40-15-8-9-16-40)54(74)48(34)36(3)69)61-45-25-24-41(31-58-45)65-27-29-66(30-28-65)47(71)19-11-10-18-46(70)64(4)35(2)52(73)62-49(37-13-6-5-7-14-37)55(75)67-26-12-17-44(67)53-60-43(33-76-53)50(72)38-20-22-39(57)23-21-38/h20-25,31-33,35,37,40,44,49H,5-19,26-30H2,1-4H3,(H,62,73)(H,58,59,61,63)/t35-,44-,49-/m0/s1.

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

6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide has a molecular weight of 1058.29 g/mol, XLogP of 7.87, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-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-6-oxohexanamide is sourced from PubChem (CID 134605802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).