1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide

C45H52N10O5S — CID 172872578

About 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide

1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide (PubChem CID 172872578) has the molecular formula C45H52N10O5S and a molecular weight of 845.04 g/mol. Its IUPAC name is 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide
• PubChem CID: 172872578
• Molecular Formula: C45H52N10O5S
• Molecular Weight: 845.04 g/mol
• Exact Mass: 844.38
• IUPAC Name: 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCN(Cc3ccc(-c4cnc(NCc5ccco5)n5cnnc45)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C45H52N10O5S/c1-28-38(61-27-49-28)32-13-7-29(8-14-32)21-46-42(58)37-20-34(56)25-54(37)43(59)39(45(2,3)4)51-41(57)33-15-17-53(18-16-33)24-30-9-11-31(12-10-30)36-23-48-44(55-26-50-52-40(36)55)47-22-35-6-5-19-60-35/h5-14,19,23,26-27,33-34,37,39,56H,15-18,20-22,24-25H2,1-4H3,(H,46,58)(H,47,48)(H,51,57)/t34-,37+,39-/m1/s1
• InChIKey: DYOTZTOAQIOMQU-CVTWUAINSA-N
• XLogP: 5.45
• TPSA: 183.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide (CID 172872578) is 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCN(Cc3ccc(-c4cnc(NCc5ccco5)n5cnnc45)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide?

The InChIKey is DYOTZTOAQIOMQU-CVTWUAINSA-N. The full InChI is InChI=1S/C45H52N10O5S/c1-28-38(61-27-49-28)32-13-7-29(8-14-32)21-46-42(58)37-20-34(56)25-54(37)43(59)39(45(2,3)4)51-41(57)33-15-17-53(18-16-33)24-30-9-11-31(12-10-30)36-23-48-44(55-26-50-52-40(36)55)47-22-35-6-5-19-60-35/h5-14,19,23,26-27,33-34,37,39,56H,15-18,20-22,24-25H2,1-4H3,(H,46,58)(H,47,48)(H,51,57)/t34-,37+,39-/m1/s1.

What are the key properties of 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide?

1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide has a molecular weight of 845.04 g/mol, XLogP of 5.45, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 172872578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).