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

C25H25F3N8 — CID 163404158

IUPAC4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CCN(CC(F)(F)F)CC5)cc4)n3)cnnc12
InChIInChI=1S/C25H25F3N8/c1-17-3-2-4-20-21(15-30-34-23(17)20)32-22-9-10-29-24(33-22)31-18-5-7-19(8-6-18)36-13-11-35(12-14-36)16-25(26,27)28/h2-10,15H,11-14,16H2,1H3,(H2,29,31,32,33,34)
InChIKeyOQIXOPFGSSSVRD-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.90
Rot. Bonds6

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

4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 163404158) has the molecular formula C25H25F3N8 and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
PubChem CID163404158
Molecular FormulaC25H25F3N8
Molecular Weight494.53 g/mol
Exact Mass494.22
IUPAC Name4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CCN(CC(F)(F)F)CC5)cc4)n3)cnnc12
InChIInChI=1S/C25H25F3N8/c1-17-3-2-4-20-21(15-30-34-23(17)20)32-22-9-10-29-24(33-22)31-18-5-7-19(8-6-18)36-13-11-35(12-14-36)16-25(26,27)28/h2-10,15H,11-14,16H2,1H3,(H2,29,31,32,33,34)
InChIKeyOQIXOPFGSSSVRD-UHFFFAOYSA-N
XLogP4.90
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.90
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-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 163404158) is 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CCN(CC(F)(F)F)CC5)cc4)n3)cnnc12.
What is the InChIKey of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is OQIXOPFGSSSVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8/c1-17-3-2-4-20-21(15-30-34-23(17)20)32-22-9-10-29-24(33-22)31-18-5-7-19(8-6-18)36-13-11-35(12-14-36)16-25(26,27)28/h2-10,15H,11-14,16H2,1H3,(H2,29,31,32,33,34).
What are the key properties of 4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine?
4-N-(8-methylcinnolin-4-yl)-2-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 494.53 g/mol, XLogP of 4.90, 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-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163404158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).