4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

C22H21ClN8 — CID 163404081

IUPAC4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESClc1cccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)cnnc12
InChIInChI=1S/C22H21ClN8/c23-18-3-1-2-17-19(14-26-30-21(17)18)28-20-8-9-25-22(29-20)27-15-4-6-16(7-5-15)31-12-10-24-11-13-31/h1-9,14,24H,10-13H2,(H2,25,27,28,29,30)
InChIKeyHCLVEZGAOZOREB-UHFFFAOYSA-N
MW432.92 g/mol
LogP3.97
Rot. Bonds5

About 4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 163404081) has the molecular formula C22H21ClN8 and a molecular weight of 432.92 g/mol. Its IUPAC name is 4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID163404081
Molecular FormulaC22H21ClN8
Molecular Weight432.92 g/mol
Exact Mass432.16
IUPAC Name4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESClc1cccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)cnnc12
InChIInChI=1S/C22H21ClN8/c23-18-3-1-2-17-19(14-26-30-21(17)18)28-20-8-9-25-22(29-20)27-15-4-6-16(7-5-15)31-12-10-24-11-13-31/h1-9,14,24H,10-13H2,(H2,25,27,28,29,30)
InChIKeyHCLVEZGAOZOREB-UHFFFAOYSA-N
XLogP3.97
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (CID 163404081) is 4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is Clc1cccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)cnnc12.
What is the InChIKey of 4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is HCLVEZGAOZOREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8/c23-18-3-1-2-17-19(14-26-30-21(17)18)28-20-8-9-25-22(29-20)27-15-4-6-16(7-5-15)31-12-10-24-11-13-31/h1-9,14,24H,10-13H2,(H2,25,27,28,29,30).
What are the key properties of 4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 432.92 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-chlorocinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163404081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).