4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile

C24H26N6O — CID 158897517

IUPAC4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ncncc2CNc2ncc(C#N)c(C[C@@H]3CC(O)C3(C)C)n2)cc1
InChIInChI=1S/C24H26N6O/c1-15-4-6-16(7-5-15)22-18(11-26-14-29-22)13-28-23-27-12-17(10-25)20(30-23)8-19-9-21(31)24(19,2)3/h4-7,11-12,14,19,21,31H,8-9,13H2,1-3H3,(H,27,28,30)/t19-,21?/m1/s1
InChIKeyFMQMWHYGVHFKJP-YMBRHYMPSA-N
MW414.51 g/mol
LogP3.68
Rot. Bonds6

About 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile

4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 158897517) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
PubChem CID158897517
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ncncc2CNc2ncc(C#N)c(C[C@@H]3CC(O)C3(C)C)n2)cc1
InChIInChI=1S/C24H26N6O/c1-15-4-6-16(7-5-15)22-18(11-26-14-29-22)13-28-23-27-12-17(10-25)20(30-23)8-19-9-21(31)24(19,2)3/h4-7,11-12,14,19,21,31H,8-9,13H2,1-3H3,(H,27,28,30)/t19-,21?/m1/s1
InChIKeyFMQMWHYGVHFKJP-YMBRHYMPSA-N
XLogP3.68
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile (CID 158897517) is 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile is Cc1ccc(-c2ncncc2CNc2ncc(C#N)c(C[C@@H]3CC(O)C3(C)C)n2)cc1.
What is the InChIKey of 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is FMQMWHYGVHFKJP-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H26N6O/c1-15-4-6-16(7-5-15)22-18(11-26-14-29-22)13-28-23-27-12-17(10-25)20(30-23)8-19-9-21(31)24(19,2)3/h4-7,11-12,14,19,21,31H,8-9,13H2,1-3H3,(H,27,28,30)/t19-,21?/m1/s1.
What are the key properties of 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158897517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).