N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C25H26F3N7O2 — CID 90456043

IUPACN-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC2CNC2)n1
InChIInChI=1S/C25H26F3N7O2/c1-15-20(10-18(14-30-15)31-23(36)16-3-2-4-17(9-16)25(26,27)28)21-11-22(35-5-7-37-8-6-35)34-24(33-21)32-19-12-29-13-19/h2-4,9-11,14,19,29H,5-8,12-13H2,1H3,(H,31,36)(H,32,33,34)
InChIKeyGWBVAMMLJGRJSC-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.34
Rot. Bonds6

About N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456043) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456043
Molecular FormulaC25H26F3N7O2
Molecular Weight513.52 g/mol
Exact Mass513.21
IUPAC NameN-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC2CNC2)n1
InChIInChI=1S/C25H26F3N7O2/c1-15-20(10-18(14-30-15)31-23(36)16-3-2-4-17(9-16)25(26,27)28)21-11-22(35-5-7-37-8-6-35)34-24(33-21)32-19-12-29-13-19/h2-4,9-11,14,19,29H,5-8,12-13H2,1H3,(H,31,36)(H,32,33,34)
InChIKeyGWBVAMMLJGRJSC-UHFFFAOYSA-N
XLogP3.34
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90456804
3-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]benzamide
CID 86297692
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[5-[6-(1,1-dihydroxythian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 118870900
N-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390019
N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90464871
N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 138714306
N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 138678312
ethane;N-[4-methyl-3-(4-morpholin-4-yl-6-prop-1-en-2-ylpyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 144717584
N-[5-[(5aS,7R)-7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271973
N-[3-[2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90456682
2-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]pyridine-4-carboxamide
CID 86297886

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456043) is N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC2CNC2)n1.
What is the InChIKey of N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GWBVAMMLJGRJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c1-15-20(10-18(14-30-15)31-23(36)16-3-2-4-17(9-16)25(26,27)28)21-11-22(35-5-7-37-8-6-35)34-24(33-21)32-19-12-29-13-19/h2-4,9-11,14,19,29H,5-8,12-13H2,1H3,(H,31,36)(H,32,33,34).
What are the key properties of N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 513.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).