(2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C47H60ClFN10O5S2 — CID 170408571

About (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170408571) has the molecular formula C47H60ClFN10O5S2 and a molecular weight of 963.65 g/mol. Its IUPAC name is (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170408571
• Molecular Formula: C47H60ClFN10O5S2
• Molecular Weight: 963.65 g/mol
• Exact Mass: 962.39
• IUPAC Name: (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CNc1nc(Nc2ccc(C(=O)NCCNCC3CCC(CSC(C)(C)C(NC(=O)C4(F)CC4)C(=O)N4CCC[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C3)cc2OC)ncc1Cl
• InChI: InChI=1S/C47H60ClFN10O5S2/c1-28-38(65-27-55-28)32-12-10-29(11-13-32)24-53-42(61)36-7-6-20-59(36)43(62)39(57-44(63)47(49)16-17-47)46(2,3)66-26-31-9-8-30(21-31)23-51-18-19-52-41(60)33-14-15-35(37(22-33)64-5)56-45-54-25-34(48)40(50-4)58-45/h10-15,22,25,27,30-31,36,39,51H,6-9,16-21,23-24,26H2,1-5H3,(H,52,60)(H,53,61)(H,57,63)(H2,50,54,56,58)/t30?,31?,36-,39?/m0/s1
• InChIKey: GWJOLFWICCBPEI-OKKMHJOBSA-N
• XLogP: 6.90
• TPSA: 191.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.65
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170408571) is (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CNc1nc(Nc2ccc(C(=O)NCCNCC3CCC(CSC(C)(C)C(NC(=O)C4(F)CC4)C(=O)N4CCC[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C3)cc2OC)ncc1Cl.

What is the InChIKey of (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GWJOLFWICCBPEI-OKKMHJOBSA-N. The full InChI is InChI=1S/C47H60ClFN10O5S2/c1-28-38(65-27-55-28)32-12-10-29(11-13-32)24-53-42(61)36-7-6-20-59(36)43(62)39(57-44(63)47(49)16-17-47)46(2,3)66-26-31-9-8-30(21-31)23-51-18-19-52-41(60)33-14-15-35(37(22-33)64-5)56-45-54-25-34(48)40(50-4)58-45/h10-15,22,25,27,30-31,36,39,51H,6-9,16-21,23-24,26H2,1-5H3,(H,52,60)(H,53,61)(H,57,63)(H2,50,54,56,58)/t30?,31?,36-,39?/m0/s1.

What are the key properties of (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 963.65 g/mol, XLogP of 6.90, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[[3-[[2-[[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]amino]ethylamino]methyl]cyclopentyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170408571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).