6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile

C20H22N6O — CID 138646105

IUPAC6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile
SMILESCc1c(N)ncnc1Nc1cc(C#N)c2c(c1)C1(CCCCC1)N(C)C2=O
InChIInChI=1S/C20H22N6O/c1-12-17(22)23-11-24-18(12)25-14-8-13(10-21)16-15(9-14)20(26(2)19(16)27)6-4-3-5-7-20/h8-9,11H,3-7H2,1-2H3,(H3,22,23,24,25)
InChIKeyLXVISVQFWNEQFC-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.23
Rot. Bonds2

About 6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile

6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile (PubChem CID 138646105) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile.

Molecular Properties

Compound Name6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile
PubChem CID138646105
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile
SMILESCc1c(N)ncnc1Nc1cc(C#N)c2c(c1)C1(CCCCC1)N(C)C2=O
InChIInChI=1S/C20H22N6O/c1-12-17(22)23-11-24-18(12)25-14-8-13(10-21)16-15(9-14)20(26(2)19(16)27)6-4-3-5-7-20/h8-9,11H,3-7H2,1-2H3,(H3,22,23,24,25)
InChIKeyLXVISVQFWNEQFC-UHFFFAOYSA-N
XLogP3.23
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile?
The IUPAC name of 6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile (CID 138646105) is 6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile.
What is the SMILES notation for 6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile?
The canonical SMILES for 6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile is Cc1c(N)ncnc1Nc1cc(C#N)c2c(c1)C1(CCCCC1)N(C)C2=O.
What is the InChIKey of 6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile?
The InChIKey is LXVISVQFWNEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-12-17(22)23-11-24-18(12)25-14-8-13(10-21)16-15(9-14)20(26(2)19(16)27)6-4-3-5-7-20/h8-9,11H,3-7H2,1-2H3,(H3,22,23,24,25).
What are the key properties of 6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile?
6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile has a molecular weight of 362.44 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile is sourced from PubChem (CID 138646105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).