5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one

C19H21F2N5O — CID 129071304

IUPAC5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one
SMILESCc1cc(Nc2ncnc(N)c2C)cc2c1C(=O)NC21CCCCC1(F)F
InChIInChI=1S/C19H21F2N5O/c1-10-7-12(25-16-11(2)15(22)23-9-24-16)8-13-14(10)17(27)26-18(13)5-3-4-6-19(18,20)21/h7-9H,3-6H2,1-2H3,(H,26,27)(H3,22,23,24,25)
InChIKeyVZFVBQADCJTXIE-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.57
Rot. Bonds2

About 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one (PubChem CID 129071304) has the molecular formula C19H21F2N5O and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one
PubChem CID129071304
Molecular FormulaC19H21F2N5O
Molecular Weight373.41 g/mol
Exact Mass373.17
IUPAC Name5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one
SMILESCc1cc(Nc2ncnc(N)c2C)cc2c1C(=O)NC21CCCCC1(F)F
InChIInChI=1S/C19H21F2N5O/c1-10-7-12(25-16-11(2)15(22)23-9-24-16)8-13-14(10)17(27)26-18(13)5-3-4-6-19(18,20)21/h7-9H,3-6H2,1-2H3,(H,26,27)(H3,22,23,24,25)
InChIKeyVZFVBQADCJTXIE-UHFFFAOYSA-N
XLogP3.57
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one
CID 129071309
5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one
CID 129071745
N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071779
4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
CID 129071350
N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071754
6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile
CID 138646105
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
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
CID 129071391
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
potassium;bis(5-[(6-amino-5-ethylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);N-(6-amino-5-ethylpyrimidin-4-yl)cyclopropanecarboxamide;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;N-[5-ethyl-6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;N-[5-ethyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide;hydroxide
CID 159633453
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
6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 123287055

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one?
The IUPAC name of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one (CID 129071304) is 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one?
The canonical SMILES for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one is Cc1cc(Nc2ncnc(N)c2C)cc2c1C(=O)NC21CCCCC1(F)F.
What is the InChIKey of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one?
The InChIKey is VZFVBQADCJTXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O/c1-10-7-12(25-16-11(2)15(22)23-9-24-16)8-13-14(10)17(27)26-18(13)5-3-4-6-19(18,20)21/h7-9H,3-6H2,1-2H3,(H,26,27)(H3,22,23,24,25).
What are the key properties of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one?
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one has a molecular weight of 373.41 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 129071304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).