N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

C55H70FN11O9S — CID 164627549

About N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 164627549) has the molecular formula C55H70FN11O9S and a molecular weight of 1080.30 g/mol. Its IUPAC name is N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 164627549
• Molecular Formula: C55H70FN11O9S
• Molecular Weight: 1080.30 g/mol
• Exact Mass: 1079.51
• IUPAC Name: N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(COCCOCCOc5cc([C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC(=O)C6(F)CC6)C(C)(C)C)ccc5CNC(=O)c5scnc5C)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C55H70FN11O9S/c1-33-41-29-59-53(63-48(41)67(38-9-7-8-10-38)50(71)45(33)35(3)68)61-44-14-13-39(28-57-44)65-19-17-64(18-20-65)32-75-22-21-74-23-24-76-43-25-36(11-12-37(43)27-58-49(70)46-34(2)60-31-77-46)42-26-40(69)30-66(42)51(72)47(54(4,5)6)62-52(73)55(56)15-16-55/h11-14,25,28-29,31,38,40,42,47,69H,7-10,15-24,26-27,30,32H2,1-6H3,(H,58,70)(H,62,73)(H,57,59,61,63)/t40-,42+,47-/m1/s1
• InChIKey: VETWNDASGZHVHD-MYICIHSCSA-N
• XLogP: 6.11
• TPSA: 235.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.30
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 164627549) is N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(COCCOCCOc5cc([C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC(=O)C6(F)CC6)C(C)(C)C)ccc5CNC(=O)c5scnc5C)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is VETWNDASGZHVHD-MYICIHSCSA-N. The full InChI is InChI=1S/C55H70FN11O9S/c1-33-41-29-59-53(63-48(41)67(38-9-7-8-10-38)50(71)45(33)35(3)68)61-44-14-13-39(28-57-44)65-19-17-64(18-20-65)32-75-22-21-74-23-24-76-43-25-36(11-12-37(43)27-58-49(70)46-34(2)60-31-77-46)42-26-40(69)30-66(42)51(72)47(54(4,5)6)62-52(73)55(56)15-16-55/h11-14,25,28-29,31,38,40,42,47,69H,7-10,15-24,26-27,30,32H2,1-6H3,(H,58,70)(H,62,73)(H,57,59,61,63)/t40-,42+,47-/m1/s1.

What are the key properties of N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 1080.30 g/mol, XLogP of 6.11, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164627549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).