2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C24H22F3N7O — CID 142039705

IUPAC2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CNc1cc(-n2cccc2)nc(NCc2cccnc2)n1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H22F3N7O/c25-24(26,27)19-7-5-17(6-8-19)14-30-22(35)16-29-20-12-21(34-10-1-2-11-34)33-23(32-20)31-15-18-4-3-9-28-13-18/h1-13H,14-16H2,(H,30,35)(H2,29,31,32,33)
InChIKeyPLAPYXQMWUBNBV-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.02
Rot. Bonds9

About 2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 142039705) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID142039705
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CNc1cc(-n2cccc2)nc(NCc2cccnc2)n1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H22F3N7O/c25-24(26,27)19-7-5-17(6-8-19)14-30-22(35)16-29-20-12-21(34-10-1-2-11-34)33-23(32-20)31-15-18-4-3-9-28-13-18/h1-13H,14-16H2,(H,30,35)(H2,29,31,32,33)
InChIKeyPLAPYXQMWUBNBV-UHFFFAOYSA-N
XLogP4.02
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 142039626
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 142039834
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 36873268
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 59122297
6-methyl-2-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112919664
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
2-[[5-[ditert-butyl(fluoro)silyl]-1-methylpyrazol-3-yl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 174143437
4-tert-butyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 27554699
2-(pyridin-3-ylmethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 117090190
2-[[5-[ditert-butyl(fluoro)silyl]-1-methylpyrazol-3-yl]amino]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]acetamide
CID 174144136
2-N-methyl-6-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717377

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 142039705) is 2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CNc1cc(-n2cccc2)nc(NCc2cccnc2)n1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is PLAPYXQMWUBNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O/c25-24(26,27)19-7-5-17(6-8-19)14-30-22(35)16-29-20-12-21(34-10-1-2-11-34)33-23(32-20)31-15-18-4-3-9-28-13-18/h1-13H,14-16H2,(H,30,35)(H2,29,31,32,33).
What are the key properties of 2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 481.48 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 142039705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).