2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C18H17F3N6O — CID 142039626

IUPAC2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESNc1cc(NCC(=O)NCc2ccc(C(F)(F)F)cc2)nc(-n2cccc2)n1
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)13-5-3-12(4-6-13)10-24-16(28)11-23-15-9-14(22)25-17(26-15)27-7-1-2-8-27/h1-9H,10-11H2,(H,24,28)(H3,22,23,25,26)
InChIKeyYPKOXRSPLSRVHV-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.60
Rot. Bonds6

About 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 142039626) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID142039626
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESNc1cc(NCC(=O)NCc2ccc(C(F)(F)F)cc2)nc(-n2cccc2)n1
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)13-5-3-12(4-6-13)10-24-16(28)11-23-15-9-14(22)25-17(26-15)27-7-1-2-8-27/h1-9H,10-11H2,(H,24,28)(H3,22,23,25,26)
InChIKeyYPKOXRSPLSRVHV-UHFFFAOYSA-N
XLogP2.60
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 142039705
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 39978344
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
N-[(3-methylphenyl)methyl]-2-[4-(trifluoromethyl)anilino]acetamide
CID 108996969
2-acetamido-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 60559844
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
(4-pyrrol-1-ylphenyl) N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 57329537
N-[(4-chlorophenyl)methyl]-2-[2-chloro-5-(trifluoromethyl)anilino]acetamide
CID 108998258
2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 142039626) is 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is Nc1cc(NCC(=O)NCc2ccc(C(F)(F)F)cc2)nc(-n2cccc2)n1.
What is the InChIKey of 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is YPKOXRSPLSRVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O/c19-18(20,21)13-5-3-12(4-6-13)10-24-16(28)11-23-15-9-14(22)25-17(26-15)27-7-1-2-8-27/h1-9H,10-11H2,(H,24,28)(H3,22,23,25,26).
What are the key properties of 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 390.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 142039626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).