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

C32H31BrClN5 — CID 21066648

IUPAC3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESClc1ccccc1-c1cc(NCC2CCCN(CC(c3ccccc3)c3ccccc3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C32H31BrClN5/c33-28-20-36-39-31(18-30(37-32(28)39)26-15-7-8-16-29(26)34)35-19-23-10-9-17-38(21-23)22-27(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-8,11-16,18,20,23,27,35H,9-10,17,19,21-22H2
InChIKeyMOLZNMOAZHCEMW-UHFFFAOYSA-N
MW600.99 g/mol
LogP7.77
Rot. Bonds8

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

3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066648) has the molecular formula C32H31BrClN5 and a molecular weight of 600.99 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066648
Molecular FormulaC32H31BrClN5
Molecular Weight600.99 g/mol
Exact Mass599.15
IUPAC Name3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESClc1ccccc1-c1cc(NCC2CCCN(CC(c3ccccc3)c3ccccc3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C32H31BrClN5/c33-28-20-36-39-31(18-30(37-32(28)39)26-15-7-8-16-29(26)34)35-19-23-10-9-17-38(21-23)22-27(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-8,11-16,18,20,23,27,35H,9-10,17,19,21-22H2
InChIKeyMOLZNMOAZHCEMW-UHFFFAOYSA-N
XLogP7.77
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.99
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066648) is 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Clc1ccccc1-c1cc(NCC2CCCN(CC(c3ccccc3)c3ccccc3)C2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MOLZNMOAZHCEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrClN5/c33-28-20-36-39-31(18-30(37-32(28)39)26-15-7-8-16-29(26)34)35-19-23-10-9-17-38(21-23)22-27(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-8,11-16,18,20,23,27,35H,9-10,17,19,21-22H2.
What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 600.99 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).