4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C26H27F3N8 — CID 163404065

IUPAC4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)n3)cnnc12
InChIInChI=1S/C26H27F3N8/c1-17-4-3-5-20-22(15-31-35-24(17)20)33-23-8-9-30-25(34-23)32-19-7-6-18(21(14-19)26(27,28)29)16-37-12-10-36(2)11-13-37/h3-9,14-15H,10-13,16H2,1-2H3,(H2,30,32,33,34,35)
InChIKeyVJIWHOXZARSUJG-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.98
Rot. Bonds6

About 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 163404065) has the molecular formula C26H27F3N8 and a molecular weight of 508.55 g/mol. Its IUPAC name is 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID163404065
Molecular FormulaC26H27F3N8
Molecular Weight508.55 g/mol
Exact Mass508.23
IUPAC Name4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)n3)cnnc12
InChIInChI=1S/C26H27F3N8/c1-17-4-3-5-20-22(15-31-35-24(17)20)33-23-8-9-30-25(34-23)32-19-7-6-18(21(14-19)26(27,28)29)16-37-12-10-36(2)11-13-37/h3-9,14-15H,10-13,16H2,1-2H3,(H2,30,32,33,34,35)
InChIKeyVJIWHOXZARSUJG-UHFFFAOYSA-N
XLogP4.98
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 163404065) is 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)n3)cnnc12.
What is the InChIKey of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is VJIWHOXZARSUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8/c1-17-4-3-5-20-22(15-31-35-24(17)20)33-23-8-9-30-25(34-23)32-19-7-6-18(21(14-19)26(27,28)29)16-37-12-10-36(2)11-13-37/h3-9,14-15H,10-13,16H2,1-2H3,(H2,30,32,33,34,35).
What are the key properties of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 508.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163404065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).