2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide

C49H60N12O6S2 — CID 172513987

About 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide

2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide (PubChem CID 172513987) has the molecular formula C49H60N12O6S2 and a molecular weight of 977.23 g/mol. Its IUPAC name is 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 172513987
• Molecular Formula: C49H60N12O6S2
• Molecular Weight: 977.23 g/mol
• Exact Mass: 976.42
• IUPAC Name: 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cnc(N3CC(OCC(=O)Nc4cccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4)C3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H60N12O6S2/c1-29(31-10-12-32(13-11-31)42-30(2)55-28-68-42)56-45(65)38-19-35(62)24-61(38)46(66)43(48(3,4)5)58-44(64)33-20-53-47(54-21-33)60-25-36(26-60)67-27-40(63)57-34-8-7-9-37(18-34)69-41-23-51-39(22-52-41)59-16-14-49(6,50)15-17-59/h7-13,18,20-23,28-29,35-36,38,43,62H,14-17,19,24-27,50H2,1-6H3,(H,56,65)(H,57,63)(H,58,64)/t29-,35+,38-,43+/m0/s1
• InChIKey: XDQKRVHMOOMRNM-GFEFJVDPSA-N
• XLogP: 4.99
• TPSA: 234.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.23
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide (CID 172513987) is 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cnc(N3CC(OCC(=O)Nc4cccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4)C3)nc2)C(C)(C)C)cc1.

What is the InChIKey of 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide?

The InChIKey is XDQKRVHMOOMRNM-GFEFJVDPSA-N. The full InChI is InChI=1S/C49H60N12O6S2/c1-29(31-10-12-32(13-11-31)42-30(2)55-28-68-42)56-45(65)38-19-35(62)24-61(38)46(66)43(48(3,4)5)58-44(64)33-20-53-47(54-21-33)60-25-36(26-60)67-27-40(63)57-34-8-7-9-37(18-34)69-41-23-51-39(22-52-41)59-16-14-49(6,50)15-17-59/h7-13,18,20-23,28-29,35-36,38,43,62H,14-17,19,24-27,50H2,1-6H3,(H,56,65)(H,57,63)(H,58,64)/t29-,35+,38-,43+/m0/s1.

What are the key properties of 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide?

2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 977.23 g/mol, XLogP of 4.99, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]azetidin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 172513987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).