9-[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-9-oxononanamide

C59H74FN11O7S — CID 146224898

About 9-[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-9-oxononanamide

9-[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-9-oxononanamide (PubChem CID 146224898) has the molecular formula C59H74FN11O7S and a molecular weight of 1100.38 g/mol. Its IUPAC name is 9-[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-9-oxononanamide.

Molecular Properties

• Compound Name: 9-[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-9-oxononanamide
• PubChem CID: 146224898
• Molecular Formula: C59H74FN11O7S
• Molecular Weight: 1100.38 g/mol
• Exact Mass: 1099.55
• IUPAC Name: 9-[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-9-oxononanamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCC(=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/C59H74FN11O7S/c1-37-45-35-62-59(66-54(45)71(43-18-13-14-19-43)57(77)51(37)39(3)72)64-48-28-27-44(34-61-48)68-30-32-69(33-31-68)50(74)22-12-7-5-6-11-21-49(73)67(4)38(2)55(76)65-52(40-16-9-8-10-17-40)58(78)70-29-15-20-47(70)56-63-46(36-79-56)53(75)41-23-25-42(60)26-24-41/h23-28,34-36,38,40,43,47,52H,5-22,29-33H2,1-4H3,(H,65,76)(H,61,62,64,66)/t38?,47-,52?/m0/s1
• InChIKey: AVAMEMMMERYASI-YGOPTOOHSA-N
• XLogP: 9.04
• TPSA: 213.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.38
LogP ≤ 5	9.04
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 9-[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-9-oxononanamide?

The IUPAC name of 9-[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-9-oxononanamide (CID 146224898) is 9-[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-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)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-9-oxononanamide?

The canonical SMILES for 9-[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-9-oxononanamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCC(=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 9-[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-9-oxononanamide?

The InChIKey is AVAMEMMMERYASI-YGOPTOOHSA-N. The full InChI is InChI=1S/C59H74FN11O7S/c1-37-45-35-62-59(66-54(45)71(43-18-13-14-19-43)57(77)51(37)39(3)72)64-48-28-27-44(34-61-48)68-30-32-69(33-31-68)50(74)22-12-7-5-6-11-21-49(73)67(4)38(2)55(76)65-52(40-16-9-8-10-17-40)58(78)70-29-15-20-47(70)56-63-46(36-79-56)53(75)41-23-25-42(60)26-24-41/h23-28,34-36,38,40,43,47,52H,5-22,29-33H2,1-4H3,(H,65,76)(H,61,62,64,66)/t38?,47-,52?/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)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-9-oxononanamide?

9-[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-9-oxononanamide has a molecular weight of 1100.38 g/mol, XLogP of 9.04, 21 rotatable bonds, 2 hydrogen bond donors, and 15 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)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-9-oxononanamide is sourced from PubChem (CID 146224898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).