4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine

C26H30Cl2N6 — CID 11191191

IUPAC4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc12
InChIInChI=1S/C26H30Cl2N6/c1-4-33(5-2)16-8-9-18(3)31-26-24-23(29-17-30-26)25(19-12-14-20(27)15-13-19)34(32-24)22-11-7-6-10-21(22)28/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3,(H,29,30,31)
InChIKeyVAASSJMJEGJNAM-UHFFFAOYSA-N
MW497.47 g/mol
LogP6.71
Rot. Bonds10

About 4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 11191191) has the molecular formula C26H30Cl2N6 and a molecular weight of 497.47 g/mol. Its IUPAC name is 4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID11191191
Molecular FormulaC26H30Cl2N6
Molecular Weight497.47 g/mol
Exact Mass496.19
IUPAC Name4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc12
InChIInChI=1S/C26H30Cl2N6/c1-4-33(5-2)16-8-9-18(3)31-26-24-23(29-17-30-26)25(19-12-14-20(27)15-13-19)34(32-24)22-11-7-6-10-21(22)28/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3,(H,29,30,31)
InChIKeyVAASSJMJEGJNAM-UHFFFAOYSA-N
XLogP6.71
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 11191191) is 4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc12.
What is the InChIKey of 4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is VAASSJMJEGJNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N6/c1-4-33(5-2)16-8-9-18(3)31-26-24-23(29-17-30-26)25(19-12-14-20(27)15-13-19)34(32-24)22-11-7-6-10-21(22)28/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3,(H,29,30,31).
What are the key properties of 4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 497.47 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 11191191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).