3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C32H29BrClN5 — CID 143441924

IUPAC3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESClc1ccccc1-c1cc(NCC2CCCN(Cc3ccc4c(c3)Cc3cccc-4c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C32H29BrClN5/c33-28-18-36-39-31(16-30(37-32(28)39)27-8-1-2-9-29(27)34)35-17-23-6-4-12-38(20-23)19-22-10-11-26-24-7-3-5-21(13-24)14-25(26)15-22/h1-3,5,7-11,13,15-16,18,23,35H,4,6,12,14,17,19-20H2
InChIKeyABWHQPSXIQYXIH-UHFFFAOYSA-N
MW598.98 g/mol
LogP7.71
Rot. Bonds6

About 3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143441924) has the molecular formula C32H29BrClN5 and a molecular weight of 598.98 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID143441924
Molecular FormulaC32H29BrClN5
Molecular Weight598.98 g/mol
Exact Mass597.13
IUPAC Name3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESClc1ccccc1-c1cc(NCC2CCCN(Cc3ccc4c(c3)Cc3cccc-4c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C32H29BrClN5/c33-28-18-36-39-31(16-30(37-32(28)39)27-8-1-2-9-29(27)34)35-17-23-6-4-12-38(20-23)19-22-10-11-26-24-7-3-5-21(13-24)14-25(26)15-22/h1-3,5,7-11,13,15-16,18,23,35H,4,6,12,14,17,19-20H2
InChIKeyABWHQPSXIQYXIH-UHFFFAOYSA-N
XLogP7.71
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.98
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 143441924) is 3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Clc1ccccc1-c1cc(NCC2CCCN(Cc3ccc4c(c3)Cc3cccc-4c3)C2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ABWHQPSXIQYXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrClN5/c33-28-18-36-39-31(16-30(37-32(28)39)27-8-1-2-9-29(27)34)35-17-23-6-4-12-38(20-23)19-22-10-11-26-24-7-3-5-21(13-24)14-25(26)15-22/h1-3,5,7-11,13,15-16,18,23,35H,4,6,12,14,17,19-20H2.
What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 598.98 g/mol, XLogP of 7.71, 6 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-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143441924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).