4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

C23H23FN8 — CID 163404153

IUPAC4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1c(F)ccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)cnnc12
InChIInChI=1S/C23H23FN8/c1-15-19(24)7-6-18-20(14-27-31-22(15)18)29-21-8-9-26-23(30-21)28-16-2-4-17(5-3-16)32-12-10-25-11-13-32/h2-9,14,25H,10-13H2,1H3,(H2,26,28,29,30,31)
InChIKeyOZKYCVQWMFRIMD-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.76
Rot. Bonds5

About 4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 163404153) has the molecular formula C23H23FN8 and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID163404153
Molecular FormulaC23H23FN8
Molecular Weight430.49 g/mol
Exact Mass430.20
IUPAC Name4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1c(F)ccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)cnnc12
InChIInChI=1S/C23H23FN8/c1-15-19(24)7-6-18-20(14-27-31-22(15)18)29-21-8-9-26-23(30-21)28-16-2-4-17(5-3-16)32-12-10-25-11-13-32/h2-9,14,25H,10-13H2,1H3,(H2,26,28,29,30,31)
InChIKeyOZKYCVQWMFRIMD-UHFFFAOYSA-N
XLogP3.76
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.76
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-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (CID 163404153) is 4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is Cc1c(F)ccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)cnnc12.
What is the InChIKey of 4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is OZKYCVQWMFRIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8/c1-15-19(24)7-6-18-20(14-27-31-22(15)18)29-21-8-9-26-23(30-21)28-16-2-4-17(5-3-16)32-12-10-25-11-13-32/h2-9,14,25H,10-13H2,1H3,(H2,26,28,29,30,31).
What are the key properties of 4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 430.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-fluoro-8-methylcinnolin-4-yl)-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163404153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).