4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C23H23ClN8 — CID 163404087

IUPAC4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4cnnc5c(Cl)cccc45)n3)cc2)CC1
InChIInChI=1S/C23H23ClN8/c1-31-11-13-32(14-12-31)17-7-5-16(6-8-17)27-23-25-10-9-21(29-23)28-20-15-26-30-22-18(20)3-2-4-19(22)24/h2-10,15H,11-14H2,1H3,(H2,25,27,28,29,30)
InChIKeyQFEVIOWKQBACTP-UHFFFAOYSA-N
MW446.95 g/mol
LogP4.31
Rot. Bonds5

About 4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 163404087) has the molecular formula C23H23ClN8 and a molecular weight of 446.95 g/mol. Its IUPAC name is 4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID163404087
Molecular FormulaC23H23ClN8
Molecular Weight446.95 g/mol
Exact Mass446.17
IUPAC Name4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4cnnc5c(Cl)cccc45)n3)cc2)CC1
InChIInChI=1S/C23H23ClN8/c1-31-11-13-32(14-12-31)17-7-5-16(6-8-17)27-23-25-10-9-21(29-23)28-20-15-26-30-22-18(20)3-2-4-19(22)24/h2-10,15H,11-14H2,1H3,(H2,25,27,28,29,30)
InChIKeyQFEVIOWKQBACTP-UHFFFAOYSA-N
XLogP4.31
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 54.31
H-Bond Donors ≤ 52
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-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 163404087) is 4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3nccc(Nc4cnnc5c(Cl)cccc45)n3)cc2)CC1.
What is the InChIKey of 4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is QFEVIOWKQBACTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8/c1-31-11-13-32(14-12-31)17-7-5-16(6-8-17)27-23-25-10-9-21(29-23)28-20-15-26-30-22-18(20)3-2-4-19(22)24/h2-10,15H,11-14H2,1H3,(H2,25,27,28,29,30).
What are the key properties of 4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(8-chlorocinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 446.95 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163404087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).