cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide

C25H23BrN10OS — CID 151110543

About cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide

cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide (PubChem CID 151110543) has the molecular formula C25H23BrN10OS and a molecular weight of 591.50 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide
• PubChem CID: 151110543
• Molecular Formula: C25H23BrN10OS
• Molecular Weight: 591.50 g/mol
• Exact Mass: 590.10
• IUPAC Name: cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide
• SMILES: CNC(=O)[C@]1(C#N)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCC#N)c4)c3n2)C1
• InChI: InChI=1S/C25H23BrN10OS/c1-14-33-34-22(38-14)18-6-5-17(10-15(18)4-3-9-27)36-21-19(20(26)35-36)12-30-24(32-21)31-16-7-8-25(11-16,13-28)23(37)29-2/h5-6,10,12,16H,3-4,7-8,11H2,1-2H3,(H,29,37)(H,30,31,32)/t16-,25-/m1/s1
• InChIKey: MQALIZIEAVZXGP-PUAOIOHZSA-N
• XLogP: 4.08
• TPSA: 158.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide (CID 151110543) is cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide is CNC(=O)[C@]1(C#N)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCC#N)c4)c3n2)C1.

What is the InChIKey of cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide?

The InChIKey is MQALIZIEAVZXGP-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H23BrN10OS/c1-14-33-34-22(38-14)18-6-5-17(10-15(18)4-3-9-27)36-21-19(20(26)35-36)12-30-24(32-21)31-16-7-8-25(11-16,13-28)23(37)29-2/h5-6,10,12,16H,3-4,7-8,11H2,1-2H3,(H,29,37)(H,30,31,32)/t16-,25-/m1/s1.

What are the key properties of cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide?

cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide has a molecular weight of 591.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 151110543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).