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

C51H65ClFN9O7S2 — CID 170386027

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

(2S)-1-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170386027) has the molecular formula C51H65ClFN9O7S2 and a molecular weight of 1034.72 g/mol. Its IUPAC name is (2S)-1-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]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-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170386027
• Molecular Formula: C51H65ClFN9O7S2
• Molecular Weight: 1034.72 g/mol
• Exact Mass: 1033.41
• IUPAC Name: (2S)-1-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]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)N3CCO[C@@H](COCC4CCC(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5CCC[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)CC4)C3)cc2OC)ncc1Cl
• InChI: InChI=1S/C51H65ClFN9O7S2/c1-31-42(70-30-57-31)35-14-12-32(13-15-35)24-55-45(63)40-7-6-20-62(40)47(65)43(59-48(66)51(53)18-19-51)50(2,3)71-29-34-10-8-33(9-11-34)27-68-28-37-26-61(21-22-69-37)46(64)36-16-17-39(41(23-36)67-5)58-49-56-25-38(52)44(54-4)60-49/h12-17,23,25,30,33-34,37,40,43H,6-11,18-22,24,26-29H2,1-5H3,(H,55,63)(H,59,66)(H2,54,56,58,60)/t33?,34?,37-,40+,43-/m1/s1
• InChIKey: WROLGAXJEHVXLC-HXNAFSMRSA-N
• XLogP: 7.83
• TPSA: 189.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.72
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]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-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170386027) is (2S)-1-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]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-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]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-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]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)N3CCO[C@@H](COCC4CCC(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5CCC[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)CC4)C3)cc2OC)ncc1Cl.

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

The InChIKey is WROLGAXJEHVXLC-HXNAFSMRSA-N. The full InChI is InChI=1S/C51H65ClFN9O7S2/c1-31-42(70-30-57-31)35-14-12-32(13-15-35)24-55-45(63)40-7-6-20-62(40)47(65)43(59-48(66)51(53)18-19-51)50(2,3)71-29-34-10-8-33(9-11-34)27-68-28-37-26-61(21-22-69-37)46(64)36-16-17-39(41(23-36)67-5)58-49-56-25-38(52)44(54-4)60-49/h12-17,23,25,30,33-34,37,40,43H,6-11,18-22,24,26-29H2,1-5H3,(H,55,63)(H,59,66)(H2,54,56,58,60)/t33?,34?,37-,40+,43-/m1/s1.

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

(2S)-1-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]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 1034.72 g/mol, XLogP of 7.83, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-3-[[4-[[(2R)-4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]morpholin-2-yl]methoxymethyl]cyclohexyl]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 170386027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).