2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one

C25H28F3N7O2 — CID 164544641

IUPAC2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one
SMILESO=C1CC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(N5CCOCC5)ccc34)n2)CC12CCNCC2
InChIInChI=1S/C25H28F3N7O2/c26-25(27,28)18-14-31-23(32-15-11-19(36)24(12-15)3-5-29-6-4-24)34-21(18)17-13-30-22-16(17)1-2-20(33-22)35-7-9-37-10-8-35/h1-2,13-15,29H,3-12H2,(H,30,33)(H,31,32,34)
InChIKeySEUQOENWXRAVFE-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.39
Rot. Bonds4

About 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one

2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one (PubChem CID 164544641) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one
PubChem CID164544641
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one
SMILESO=C1CC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(N5CCOCC5)ccc34)n2)CC12CCNCC2
InChIInChI=1S/C25H28F3N7O2/c26-25(27,28)18-14-31-23(32-15-11-19(36)24(12-15)3-5-29-6-4-24)34-21(18)17-13-30-22-16(17)1-2-20(33-22)35-7-9-37-10-8-35/h1-2,13-15,29H,3-12H2,(H,30,33)(H,31,32,34)
InChIKeySEUQOENWXRAVFE-UHFFFAOYSA-N
XLogP3.39
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one with MolForge

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Related Compounds

N-methyl-2-[[2-(6-morpholin-4-ylpyridin-3-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide
CID 71272361
US10399987, Example 32
CID 126537541
4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]morpholine
CID 137634496
5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-morpholin-4-yl-2-pyridinyl)methyl]pyrimidin-2-amine
CID 52912228
(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-4-yl]morpholine
CID 59703475
N-[2-fluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 60164103
(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7H-purin-6-yl]-3-methylmorpholine
CID 68198075
4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]morpholine
CID 68279469
N-[2,4-difluoro-3-[5-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 68279939
4-[5-(4-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 89914747
N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 90116826
N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 90117024

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one?
The IUPAC name of 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one (CID 164544641) is 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one.
What is the SMILES notation for 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one?
The canonical SMILES for 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one is O=C1CC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(N5CCOCC5)ccc34)n2)CC12CCNCC2.
What is the InChIKey of 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one?
The InChIKey is SEUQOENWXRAVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c26-25(27,28)18-14-31-23(32-15-11-19(36)24(12-15)3-5-29-6-4-24)34-21(18)17-13-30-22-16(17)1-2-20(33-22)35-7-9-37-10-8-35/h1-2,13-15,29H,3-12H2,(H,30,33)(H,31,32,34).
What are the key properties of 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one?
2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one has a molecular weight of 515.54 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-8-azaspiro[4.5]decan-4-one is sourced from PubChem (CID 164544641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).