4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C24H25FN8 — CID 163404095

IUPAC4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(F)cc2c(Nc3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnnc12
InChIInChI=1S/C24H25FN8/c1-16-13-17(25)14-20-21(15-27-31-23(16)20)29-22-7-8-26-24(30-22)28-18-3-5-19(6-4-18)33-11-9-32(2)10-12-33/h3-8,13-15H,9-12H2,1-2H3,(H2,26,28,29,30,31)
InChIKeyCDHXGEMVDNDKPE-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.11
Rot. Bonds5

About 4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 163404095) has the molecular formula C24H25FN8 and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID163404095
Molecular FormulaC24H25FN8
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(F)cc2c(Nc3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnnc12
InChIInChI=1S/C24H25FN8/c1-16-13-17(25)14-20-21(15-27-31-23(16)20)29-22-7-8-26-24(30-22)28-18-3-5-19(6-4-18)33-11-9-32(2)10-12-33/h3-8,13-15H,9-12H2,1-2H3,(H2,26,28,29,30,31)
InChIKeyCDHXGEMVDNDKPE-UHFFFAOYSA-N
XLogP4.11
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.11
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-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 163404095) is 4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cc(F)cc2c(Nc3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnnc12.
What is the InChIKey of 4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is CDHXGEMVDNDKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8/c1-16-13-17(25)14-20-21(15-27-31-23(16)20)29-22-7-8-26-24(30-22)28-18-3-5-19(6-4-18)33-11-9-32(2)10-12-33/h3-8,13-15H,9-12H2,1-2H3,(H2,26,28,29,30,31).
What are the key properties of 4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 444.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-fluoro-8-methylcinnolin-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163404095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).