2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

C24H25FN8 — CID 163404151

IUPAC2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4cc(CN5CCNCC5)ccc4F)n3)cnnc12
InChIInChI=1S/C24H25FN8/c1-16-3-2-4-18-21(14-28-32-23(16)18)29-22-7-8-27-24(31-22)30-20-13-17(5-6-19(20)25)15-33-11-9-26-10-12-33/h2-8,13-14,26H,9-12,15H2,1H3,(H2,27,29,30,31,32)
InChIKeyUXJVDSUAKISRHY-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.76
Rot. Bonds6

About 2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (PubChem CID 163404151) has the molecular formula C24H25FN8 and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
PubChem CID163404151
Molecular FormulaC24H25FN8
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4cc(CN5CCNCC5)ccc4F)n3)cnnc12
InChIInChI=1S/C24H25FN8/c1-16-3-2-4-18-21(14-28-32-23(16)18)29-22-7-8-27-24(31-22)30-20-13-17(5-6-19(20)25)15-33-11-9-26-10-12-33/h2-8,13-14,26H,9-12,15H2,1H3,(H2,27,29,30,31,32)
InChIKeyUXJVDSUAKISRHY-UHFFFAOYSA-N
XLogP3.76
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (CID 163404151) is 2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4cc(CN5CCNCC5)ccc4F)n3)cnnc12.
What is the InChIKey of 2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is UXJVDSUAKISRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8/c1-16-3-2-4-18-21(14-28-32-23(16)18)29-22-7-8-27-24(31-22)30-20-13-17(5-6-19(20)25)15-33-11-9-26-10-12-33/h2-8,13-14,26H,9-12,15H2,1H3,(H2,27,29,30,31,32).
What are the key properties of 2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 444.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-fluoro-5-(piperazin-1-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163404151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).