2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine

C21H17Cl2N5 — CID 11246858

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine
SMILESClc1ccc(-c2c3ncnc(NC4CCC4)c3nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C21H17Cl2N5/c22-14-10-8-13(9-11-14)20-18-19(21(25-12-24-18)26-15-4-3-5-15)27-28(20)17-7-2-1-6-16(17)23/h1-2,6-12,15H,3-5H2,(H,24,25,26)
InChIKeyLMRYPFIHUIRPLN-UHFFFAOYSA-N
MW410.31 g/mol
LogP5.75
Rot. Bonds4

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine

2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 11246858) has the molecular formula C21H17Cl2N5 and a molecular weight of 410.31 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID11246858
Molecular FormulaC21H17Cl2N5
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine
SMILESClc1ccc(-c2c3ncnc(NC4CCC4)c3nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C21H17Cl2N5/c22-14-10-8-13(9-11-14)20-18-19(21(25-12-24-18)26-15-4-3-5-15)27-28(20)17-7-2-1-6-16(17)23/h1-2,6-12,15H,3-5H2,(H,24,25,26)
InChIKeyLMRYPFIHUIRPLN-UHFFFAOYSA-N
XLogP5.75
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.31
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine (CID 11246858) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine is Clc1ccc(-c2c3ncnc(NC4CCC4)c3nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is LMRYPFIHUIRPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5/c22-14-10-8-13(9-11-14)20-18-19(21(25-12-24-18)26-15-4-3-5-15)27-28(20)17-7-2-1-6-16(17)23/h1-2,6-12,15H,3-5H2,(H,24,25,26).
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 410.31 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N-cyclobutylpyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 11246858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).