N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline

C25H29F3N8 — CID 142990961

IUPACN-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline
SMILESCNc1ccc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCCC3C)n2)cc1
InChIInChI=1S/C25H29F3N8/c1-17-5-4-12-36(17)24-32-21(18-7-9-19(29-2)10-8-18)31-23(33-24)35-15-13-34(14-16-35)22-20(25(26,27)28)6-3-11-30-22/h3,6-11,17,29H,4-5,12-16H2,1-2H3
InChIKeySIOAONGUANXEEW-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.31
Rot. Bonds5

About N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline

N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline (PubChem CID 142990961) has the molecular formula C25H29F3N8 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline
PubChem CID142990961
Molecular FormulaC25H29F3N8
Molecular Weight498.56 g/mol
Exact Mass498.25
IUPAC NameN-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline
SMILESCNc1ccc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCCC3C)n2)cc1
InChIInChI=1S/C25H29F3N8/c1-17-5-4-12-36(17)24-32-21(18-7-9-19(29-2)10-8-18)31-23(33-24)35-15-13-34(14-16-35)22-20(25(26,27)28)6-3-11-30-22/h3,6-11,17,29H,4-5,12-16H2,1-2H3
InChIKeySIOAONGUANXEEW-UHFFFAOYSA-N
XLogP4.31
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline?
The IUPAC name of N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline (CID 142990961) is N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline.
What is the SMILES notation for N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline?
The canonical SMILES for N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline is CNc1ccc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCCC3C)n2)cc1.
What is the InChIKey of N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline?
The InChIKey is SIOAONGUANXEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8/c1-17-5-4-12-36(17)24-32-21(18-7-9-19(29-2)10-8-18)31-23(33-24)35-15-13-34(14-16-35)22-20(25(26,27)28)6-3-11-30-22/h3,6-11,17,29H,4-5,12-16H2,1-2H3.
What are the key properties of N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline?
N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline has a molecular weight of 498.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-yl]aniline is sourced from PubChem (CID 142990961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).