9-[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-9-oxononanamide

C60H75FN10O7S — CID 147198704

About 9-[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-9-oxononanamide

9-[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-9-oxononanamide (PubChem CID 147198704) has the molecular formula C60H75FN10O7S and a molecular weight of 1099.39 g/mol. Its IUPAC name is 9-[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-9-oxononanamide.

Molecular Properties

• Compound Name: 9-[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-9-oxononanamide
• PubChem CID: 147198704
• Molecular Formula: C60H75FN10O7S
• Molecular Weight: 1099.39 g/mol
• Exact Mass: 1098.55
• IUPAC Name: 9-[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-9-oxononanamide
• SMILES: CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(C(=O)CCCCCCCC(=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/C60H75FN10O7S/c1-38-47-36-63-50(65-56(47)71(45-18-13-14-19-45)59(77)53(38)40(3)72)34-44-27-28-46(35-62-44)68-30-32-69(33-31-68)52(74)22-12-7-5-6-11-21-51(73)67(4)39(2)57(76)66-54(41-16-9-8-10-17-41)60(78)70-29-15-20-49(70)58-64-48(37-79-58)55(75)42-23-25-43(61)26-24-42/h23-28,35-37,39,41,45,49,54H,5-22,29-34H2,1-4H3,(H,66,76)/t39-,49-,54-/m0/s1
• InChIKey: CCWSFTUZTCNUAC-QLCVEJDBSA-N
• XLogP: 8.89
• TPSA: 200.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.39
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[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-9-oxononanamide?

The IUPAC name of 9-[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-9-oxononanamide (CID 147198704) is 9-[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-9-oxononanamide.

What is the SMILES notation for 9-[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-9-oxononanamide?

The canonical SMILES for 9-[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-9-oxononanamide is CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(C(=O)CCCCCCCC(=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 9-[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-9-oxononanamide?

The InChIKey is CCWSFTUZTCNUAC-QLCVEJDBSA-N. The full InChI is InChI=1S/C60H75FN10O7S/c1-38-47-36-63-50(65-56(47)71(45-18-13-14-19-45)59(77)53(38)40(3)72)34-44-27-28-46(35-62-44)68-30-32-69(33-31-68)52(74)22-12-7-5-6-11-21-51(73)67(4)39(2)57(76)66-54(41-16-9-8-10-17-41)60(78)70-29-15-20-49(70)58-64-48(37-79-58)55(75)42-23-25-43(61)26-24-42/h23-28,35-37,39,41,45,49,54H,5-22,29-34H2,1-4H3,(H,66,76)/t39-,49-,54-/m0/s1.

What are the key properties of 9-[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-9-oxononanamide?

9-[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-9-oxononanamide has a molecular weight of 1099.39 g/mol, XLogP of 8.89, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[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-9-oxononanamide is sourced from PubChem (CID 147198704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).