3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine

C42H48Br2Cl3N9O2 — CID 158744828

About 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine

3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine (PubChem CID 158744828) has the molecular formula C42H48Br2Cl3N9O2 and a molecular weight of 977.07 g/mol. Its IUPAC name is 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine.

Molecular Properties

• Compound Name: 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine
• PubChem CID: 158744828
• Molecular Formula: C42H48Br2Cl3N9O2
• Molecular Weight: 977.07 g/mol
• Exact Mass: 973.14
• IUPAC Name: 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine
• SMILES: CC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.Clc1ccccc1-c1cc(Cl)n2ncc(Br)c2n1.NCC1CCCCC1
• InChI: InChI=1S/C23H27BrClN5O2.C12H6BrCl2N3.C7H15N/c1-23(2,3)32-22(31)29-10-8-15(9-11-29)13-26-20-12-19(16-6-4-5-7-18(16)25)28-21-17(24)14-27-30(20)21;13-8-6-16-18-11(15)5-10(17-12(8)18)7-3-1-2-4-9(7)14;8-6-7-4-2-1-3-5-7/h4-7,12,14-15,26H,8-11,13H2,1-3H3;1-6H;7H,1-6,8H2
• InChIKey: IMTGVHQPARXNAR-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 127.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.07
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine?

The IUPAC name of 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine (CID 158744828) is 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine.

What is the SMILES notation for 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine?

The canonical SMILES for 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine is CC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.Clc1ccccc1-c1cc(Cl)n2ncc(Br)c2n1.NCC1CCCCC1.

What is the InChIKey of 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine?

The InChIKey is IMTGVHQPARXNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN5O2.C12H6BrCl2N3.C7H15N/c1-23(2,3)32-22(31)29-10-8-15(9-11-29)13-26-20-12-19(16-6-4-5-7-18(16)25)28-21-17(24)14-27-30(20)21;13-8-6-16-18-11(15)5-10(17-12(8)18)7-3-1-2-4-9(7)14;8-6-7-4-2-1-3-5-7/h4-7,12,14-15,26H,8-11,13H2,1-3H3;1-6H;7H,1-6,8H2.

What are the key properties of 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine?

3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine has a molecular weight of 977.07 g/mol, XLogP of 11.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-7-chloro-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine;tert-butyl 4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;cyclohexylmethanamine is sourced from PubChem (CID 158744828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).