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

C24H25FN8 — CID 163404150

IUPAC2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(F)cc4N4CCN(C)CC4)n3)cnnc12
InChIInChI=1S/C24H25FN8/c1-16-4-3-5-18-20(15-27-31-23(16)18)28-22-8-9-26-24(30-22)29-19-7-6-17(25)14-21(19)33-12-10-32(2)11-13-33/h3-9,14-15H,10-13H2,1-2H3,(H2,26,28,29,30,31)
InChIKeyWHUQNOGGBXOUHE-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.11
Rot. Bonds5

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

2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (PubChem CID 163404150) has the molecular formula C24H25FN8 and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
PubChem CID163404150
Molecular FormulaC24H25FN8
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(F)cc4N4CCN(C)CC4)n3)cnnc12
InChIInChI=1S/C24H25FN8/c1-16-4-3-5-18-20(15-27-31-23(16)18)28-22-8-9-26-24(30-22)29-19-7-6-17(25)14-21(19)33-12-10-32(2)11-13-33/h3-9,14-15H,10-13H2,1-2H3,(H2,26,28,29,30,31)
InChIKeyWHUQNOGGBXOUHE-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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (CID 163404150) is 2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4ccc(F)cc4N4CCN(C)CC4)n3)cnnc12.
What is the InChIKey of 2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is WHUQNOGGBXOUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8/c1-16-4-3-5-18-20(15-27-31-23(16)18)28-22-8-9-26-24(30-22)29-19-7-6-17(25)14-21(19)33-12-10-32(2)11-13-33/h3-9,14-15H,10-13H2,1-2H3,(H2,26,28,29,30,31).
What are the key properties of 2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)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 2-N-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163404150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).