4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile

C22H29N5O2S — CID 118179496

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile
SMILESCS(=O)c1ccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1
InChIInChI=1S/C22H29N5O2S/c1-22(2)12-17(6-9-19(22)28)26-20-16(13-23)14-25-21(27-20)24-11-10-15-4-7-18(8-5-15)30(3)29/h4-5,7-8,14,17,19,28H,6,9-12H2,1-3H3,(H2,24,25,26,27)/t17-,19+,30?/m1/s1
InChIKeyJOBMNCUYVDXPPL-KGIWVDMWSA-N
MW427.57 g/mol
LogP3.09
Rot. Bonds7

About 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118179496) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID118179496
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile
SMILESCS(=O)c1ccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1
InChIInChI=1S/C22H29N5O2S/c1-22(2)12-17(6-9-19(22)28)26-20-16(13-23)14-25-21(27-20)24-11-10-15-4-7-18(8-5-15)30(3)29/h4-5,7-8,14,17,19,28H,6,9-12H2,1-3H3,(H2,24,25,26,27)/t17-,19+,30?/m1/s1
InChIKeyJOBMNCUYVDXPPL-KGIWVDMWSA-N
XLogP3.09
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile (CID 118179496) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile is CS(=O)c1ccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is JOBMNCUYVDXPPL-KGIWVDMWSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-22(2)12-17(6-9-19(22)28)26-20-16(13-23)14-25-21(27-20)24-11-10-15-4-7-18(8-5-15)30(3)29/h4-5,7-8,14,17,19,28H,6,9-12H2,1-3H3,(H2,24,25,26,27)/t17-,19+,30?/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 427.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).