methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate

C24H25BrClN5O4S2 — CID 71222135

About methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate

methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate (PubChem CID 71222135) has the molecular formula C24H25BrClN5O4S2 and a molecular weight of 626.99 g/mol. Its IUPAC name is methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate
• PubChem CID: 71222135
• Molecular Formula: C24H25BrClN5O4S2
• Molecular Weight: 626.99 g/mol
• Exact Mass: 625.02
• IUPAC Name: methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate
• SMILES: COC(=O)C1SC=CC1S(=O)(=O)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
• InChI: InChI=1S/C24H25BrClN5O4S2/c1-35-24(32)22-20(8-11-36-22)37(33,34)30-9-6-15(7-10-30)13-27-21-12-19(16-4-2-3-5-18(16)26)29-23-17(25)14-28-31(21)23/h2-5,8,11-12,14-15,20,22,27H,6-7,9-10,13H2,1H3
• InChIKey: NBGJLQYGTOFWQA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.99
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate?

The IUPAC name of methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate (CID 71222135) is methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate?

The canonical SMILES for methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate is COC(=O)C1SC=CC1S(=O)(=O)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.

What is the InChIKey of methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate?

The InChIKey is NBGJLQYGTOFWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClN5O4S2/c1-35-24(32)22-20(8-11-36-22)37(33,34)30-9-6-15(7-10-30)13-27-21-12-19(16-4-2-3-5-18(16)26)29-23-17(25)14-28-31(21)23/h2-5,8,11-12,14-15,20,22,27H,6-7,9-10,13H2,1H3.

What are the key properties of methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate?

methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate has a molecular weight of 626.99 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 71222135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).