3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

C81H77Br2FN22O5S — CID 159124732

About 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 159124732) has the molecular formula C81H77Br2FN22O5S and a molecular weight of 1649.53 g/mol. Its IUPAC name is 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 159124732
• Molecular Formula: C81H77Br2FN22O5S
• Molecular Weight: 1649.53 g/mol
• Exact Mass: 1646.45
• IUPAC Name: 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccc(F)cc2)nc2ccnn12.Cc1ccsc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1.OC[C@H]1CCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.[C-]#[N+]c1cccc(-c2cc(N(Cc3cccnc3)C(=O)OC(C)(C)C)n3nccc3n2)c1
• InChI: InChI=1S/C24H22N6O2.C23H22FN5O2.C17H19BrN6O.C17H14BrN5S/c1-24(2,3)32-23(31)29(16-17-7-6-11-26-15-17)22-14-20(28-21-10-12-27-30(21)22)18-8-5-9-19(13-18)25-4;1-23(2,3)31-22(30)28(15-16-5-4-11-25-14-16)21-13-19(17-6-8-18(24)9-7-17)27-20-10-12-26-29(20)21;18-14-10-21-24-15(20-9-12-3-1-5-19-8-12)7-16(22-17(14)24)23-6-2-4-13(23)11-25;1-11-4-6-24-16(11)14-7-15(20-9-12-3-2-5-19-8-12)23-17(22-14)13(18)10-21-23/h5-15H,16H2,1-3H3;4-14H,15H2,1-3H3;1,3,5,7-8,10,13,20,25H,2,4,6,9,11H2;2-8,10,20H,9H2,1H3/t;;13-;/m..1./s1
• InChIKey: KGDGQVXNPMUZIU-JYYARYETSA-N
• XLogP: 17.15
• TPSA: 283.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.53
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The IUPAC name of 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (CID 159124732) is 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

What is the SMILES notation for 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The canonical SMILES for 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccc(F)cc2)nc2ccnn12.Cc1ccsc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1.OC[C@H]1CCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.[C-]#[N+]c1cccc(-c2cc(N(Cc3cccnc3)C(=O)OC(C)(C)C)n3nccc3n2)c1.

What is the InChIKey of 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The InChIKey is KGDGQVXNPMUZIU-JYYARYETSA-N. The full InChI is InChI=1S/C24H22N6O2.C23H22FN5O2.C17H19BrN6O.C17H14BrN5S/c1-24(2,3)32-23(31)29(16-17-7-6-11-26-15-17)22-14-20(28-21-10-12-27-30(21)22)18-8-5-9-19(13-18)25-4;1-23(2,3)31-22(30)28(15-16-5-4-11-25-14-16)21-13-19(17-6-8-18(24)9-7-17)27-20-10-12-26-29(20)21;18-14-10-21-24-15(20-9-12-3-1-5-19-8-12)7-16(22-17(14)24)23-6-2-4-13(23)11-25;1-11-4-6-24-16(11)14-7-15(20-9-12-3-2-5-19-8-12)23-17(22-14)13(18)10-21-23/h5-15H,16H2,1-3H3;4-14H,15H2,1-3H3;1,3,5,7-8,10,13,20,25H,2,4,6,9,11H2;2-8,10,20H,9H2,1H3/t;;13-;/m..1./s1.

What are the key properties of 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 1649.53 g/mol, XLogP of 17.15, 17 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[(2R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 159124732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).