(2S)-1-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C47H59ClFN9O6S2 — CID 170386028

About (2S)-1-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170386028) has the molecular formula C47H59ClFN9O6S2 and a molecular weight of 964.63 g/mol. Its IUPAC name is (2S)-1-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-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-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170386028
• Molecular Formula: C47H59ClFN9O6S2
• Molecular Weight: 964.63 g/mol
• Exact Mass: 963.37
• IUPAC Name: (2S)-1-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-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)N3CCC(CCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4CCC[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C47H59ClFN9O6S2/c1-29-38(65-28-53-29)32-10-8-31(9-11-32)26-51-41(59)36-7-6-19-58(36)43(61)39(55-44(62)47(49)17-18-47)46(2,3)66-24-23-64-22-16-30-14-20-57(21-15-30)42(60)33-12-13-35(37(25-33)63-5)54-45-52-27-34(48)40(50-4)56-45/h8-13,25,27-28,30,36,39H,6-7,14-24,26H2,1-5H3,(H,51,59)(H,55,62)(H2,50,52,54,56)/t36-,39+/m0/s1
• InChIKey: YOLPGLUAXDYBON-YFXFWNCGSA-N
• XLogP: 7.42
• TPSA: 180.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.63
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
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-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-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-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170386028) is (2S)-1-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-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-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-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-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-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)N3CCC(CCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4CCC[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)cc2OC)ncc1Cl.

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

The InChIKey is YOLPGLUAXDYBON-YFXFWNCGSA-N. The full InChI is InChI=1S/C47H59ClFN9O6S2/c1-29-38(65-28-53-29)32-10-8-31(9-11-32)26-51-41(59)36-7-6-19-58(36)43(61)39(55-44(62)47(49)17-18-47)46(2,3)66-24-23-64-22-16-30-14-20-57(21-15-30)42(60)33-12-13-35(37(25-33)63-5)54-45-52-27-34(48)40(50-4)56-45/h8-13,25,27-28,30,36,39H,6-7,14-24,26H2,1-5H3,(H,51,59)(H,55,62)(H2,50,52,54,56)/t36-,39+/m0/s1.

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

(2S)-1-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-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 964.63 g/mol, XLogP of 7.42, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-3-[2-[2-[1-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperidin-4-yl]ethoxy]ethylsulfanyl]-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 170386028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).