9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione

C26H27F3N4O2 — CID 162570396

IUPAC9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione
SMILESCc1cc(Nc2ncnc3c2C(C)C(C(F)(F)F)C=C3)c(=O)cc2c1C(=O)NC1(CCCCC1)C2
InChIInChI=1S/C26H27F3N4O2/c1-14-10-19(20(34)11-16-12-25(8-4-3-5-9-25)33-24(35)21(14)16)32-23-22-15(2)17(26(27,28)29)6-7-18(22)30-13-31-23/h6-7,10-11,13,15,17H,3-5,8-9,12H2,1-2H3,(H,33,35)(H,30,31,32,34)
InChIKeyIGXOMFMKCYGRDM-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.19
Rot. Bonds2

About 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione

9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione (PubChem CID 162570396) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione.

Molecular Properties

Compound Name9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione
PubChem CID162570396
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione
SMILESCc1cc(Nc2ncnc3c2C(C)C(C(F)(F)F)C=C3)c(=O)cc2c1C(=O)NC1(CCCCC1)C2
InChIInChI=1S/C26H27F3N4O2/c1-14-10-19(20(34)11-16-12-25(8-4-3-5-9-25)33-24(35)21(14)16)32-23-22-15(2)17(26(27,28)29)6-7-18(22)30-13-31-23/h6-7,10-11,13,15,17H,3-5,8-9,12H2,1-2H3,(H,33,35)(H,30,31,32,34)
InChIKeyIGXOMFMKCYGRDM-UHFFFAOYSA-N
XLogP5.19
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione with MolForge

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Related Compounds

9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclopentane]-1,6-dione
CID 135258980
9-methyl-7-(quinolin-4-ylamino)spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione
CID 142402598
8-methoxy-1,5-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-quinazoline-2,1'-cyclopentane]-4-one
CID 146651082
2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 129071322
N-[5-chloro-6-[(4-methyl-5-oxospiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071436
8-methyl-6-[[6-(trifluoromethyl)quinazolin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1,5-dione
CID 142402558
N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071779
tert-butyl N-[5-ethoxy-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 129071492
N-[5-methoxy-6-[(4-methyl-5-oxospiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071337
N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071754
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one
CID 129071304
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one
CID 129071309

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione?
The IUPAC name of 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione (CID 162570396) is 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione.
What is the SMILES notation for 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione?
The canonical SMILES for 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione is Cc1cc(Nc2ncnc3c2C(C)C(C(F)(F)F)C=C3)c(=O)cc2c1C(=O)NC1(CCCCC1)C2.
What is the InChIKey of 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione?
The InChIKey is IGXOMFMKCYGRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-14-10-19(20(34)11-16-12-25(8-4-3-5-9-25)33-24(35)21(14)16)32-23-22-15(2)17(26(27,28)29)6-7-18(22)30-13-31-23/h6-7,10-11,13,15,17H,3-5,8-9,12H2,1-2H3,(H,33,35)(H,30,31,32,34).
What are the key properties of 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione?
9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione has a molecular weight of 484.52 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-[[5-methyl-6-(trifluoromethyl)-5,6-dihydroquinazolin-4-yl]amino]spiro[2,4-dihydrocyclohepta[c]pyridine-3,1'-cyclohexane]-1,6-dione is sourced from PubChem (CID 162570396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).