3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C21H20BrClN6S — CID 21066917

About 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066917) has the molecular formula C21H20BrClN6S and a molecular weight of 503.86 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 21066917
• Molecular Formula: C21H20BrClN6S
• Molecular Weight: 503.86 g/mol
• Exact Mass: 502.03
• IUPAC Name: 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Clc1ccccc1-c1cc(NC2CCN(Cc3nccs3)CC2)n2ncc(Br)c2n1
• InChI: InChI=1S/C21H20BrClN6S/c22-16-12-25-29-19(11-18(27-21(16)29)15-3-1-2-4-17(15)23)26-14-5-8-28(9-6-14)13-20-24-7-10-30-20/h1-4,7,10-12,14,26H,5-6,8-9,13H2
• InChIKey: FDGHNOYVBCYZJT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 58.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.86
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066917) is 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is Clc1ccccc1-c1cc(NC2CCN(Cc3nccs3)CC2)n2ncc(Br)c2n1.

What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is FDGHNOYVBCYZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN6S/c22-16-12-25-29-19(11-18(27-21(16)29)15-3-1-2-4-17(15)23)26-14-5-8-28(9-6-14)13-20-24-7-10-30-20/h1-4,7,10-12,14,26H,5-6,8-9,13H2.

What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 503.86 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).