2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

C23H23FN8 — CID 163404082

IUPAC2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)c(F)c4)n3)cnnc12
InChIInChI=1S/C23H23FN8/c1-15-3-2-4-17-19(14-27-31-22(15)17)29-21-7-8-26-23(30-21)28-16-5-6-20(18(24)13-16)32-11-9-25-10-12-32/h2-8,13-14,25H,9-12H2,1H3,(H2,26,28,29,30,31)
InChIKeyUMUHENDPLCNLHR-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.76
Rot. Bonds5

About 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (PubChem CID 163404082) has the molecular formula C23H23FN8 and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
PubChem CID163404082
Molecular FormulaC23H23FN8
Molecular Weight430.49 g/mol
Exact Mass430.20
IUPAC Name2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)c(F)c4)n3)cnnc12
InChIInChI=1S/C23H23FN8/c1-15-3-2-4-17-19(14-27-31-22(15)17)29-21-7-8-26-23(30-21)28-16-5-6-20(18(24)13-16)32-11-9-25-10-12-32/h2-8,13-14,25H,9-12H2,1H3,(H2,26,28,29,30,31)
InChIKeyUMUHENDPLCNLHR-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 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (CID 163404082) is 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)c(F)c4)n3)cnnc12.
What is the InChIKey of 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is UMUHENDPLCNLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8/c1-15-3-2-4-17-19(14-27-31-22(15)17)29-21-7-8-26-23(30-21)28-16-5-6-20(18(24)13-16)32-11-9-25-10-12-32/h2-8,13-14,25H,9-12H2,1H3,(H2,26,28,29,30,31).
What are the key properties of 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)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 2-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163404082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).