N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine

C31H30F3N9 — CID 127041632

IUPACN-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2cn(-c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C31H30F3N9/c1-21-5-6-22(16-28(21)38-30-36-11-9-27(37-30)23-4-3-10-35-18-23)29-20-43(40-39-29)25-8-7-24(26(17-25)31(32,33)34)19-42-14-12-41(2)13-15-42/h3-11,16-18,20H,12-15,19H2,1-2H3,(H,36,37,38)
InChIKeyGWWBQHHZTOGIHP-UHFFFAOYSA-N
MW585.64 g/mol
LogP5.60
Rot. Bonds7

About N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127041632) has the molecular formula C31H30F3N9 and a molecular weight of 585.64 g/mol. Its IUPAC name is N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID127041632
Molecular FormulaC31H30F3N9
Molecular Weight585.64 g/mol
Exact Mass585.26
IUPAC NameN-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2cn(-c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C31H30F3N9/c1-21-5-6-22(16-28(21)38-30-36-11-9-27(37-30)23-4-3-10-35-18-23)29-20-43(40-39-29)25-8-7-24(26(17-25)31(32,33)34)19-42-14-12-41(2)13-15-42/h3-11,16-18,20H,12-15,19H2,1-2H3,(H,36,37,38)
InChIKeyGWWBQHHZTOGIHP-UHFFFAOYSA-N
XLogP5.60
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127041632) is N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2cn(-c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is GWWBQHHZTOGIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9/c1-21-5-6-22(16-28(21)38-30-36-11-9-27(37-30)23-4-3-10-35-18-23)29-20-43(40-39-29)25-8-7-24(26(17-25)31(32,33)34)19-42-14-12-41(2)13-15-42/h3-11,16-18,20H,12-15,19H2,1-2H3,(H,36,37,38).
What are the key properties of N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 585.64 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127041632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).