3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C21H17BrFN5S2 — CID 143090009

About 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143090009) has the molecular formula C21H17BrFN5S2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 143090009
• Molecular Formula: C21H17BrFN5S2
• Molecular Weight: 502.44 g/mol
• Exact Mass: 501.01
• IUPAC Name: 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC1(c2cccs2)NC(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)=CS1
• InChI: InChI=1S/C21H17BrFN5S2/c1-21(18-7-4-8-29-18)27-13(12-30-21)10-24-19-9-17(14-5-2-3-6-16(14)23)26-20-15(22)11-25-28(19)20/h2-9,11-12,24,27H,10H2,1H3
• InChIKey: HGMOBCULZGRCLT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 54.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 143090009) is 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CC1(c2cccs2)NC(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)=CS1.

What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is HGMOBCULZGRCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5S2/c1-21(18-7-4-8-29-18)27-13(12-30-21)10-24-19-9-17(14-5-2-3-6-16(14)23)26-20-15(22)11-25-28(19)20/h2-9,11-12,24,27H,10H2,1H3.

What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 502.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-fluorophenyl)-N-[(2-methyl-2-thiophen-2-yl-3H-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143090009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).