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

C22H27N7O — CID 118182860

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCc3[nH]nc4ccccc34)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C22H27N7O/c1-22(2)11-15(7-8-19(22)30)26-20-14(12-23)13-25-21(27-20)24-10-9-18-16-5-3-4-6-17(16)28-29-18/h3-6,13,15,19,30H,7-11H2,1-2H3,(H,28,29)(H2,24,25,26,27)/t15-,19+/m1/s1
InChIKeyRIEHTFSHMDWSED-BEFAXECRSA-N
MW405.51 g/mol
LogP3.23
Rot. Bonds6

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

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118182860) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID118182860
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCc3[nH]nc4ccccc34)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C22H27N7O/c1-22(2)11-15(7-8-19(22)30)26-20-14(12-23)13-25-21(27-20)24-10-9-18-16-5-3-4-6-17(16)28-29-18/h3-6,13,15,19,30H,7-11H2,1-2H3,(H,28,29)(H2,24,25,26,27)/t15-,19+/m1/s1
InChIKeyRIEHTFSHMDWSED-BEFAXECRSA-N
XLogP3.23
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.23
H-Bond Donors ≤ 54
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-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile (CID 118182860) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCCc3[nH]nc4ccccc34)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is RIEHTFSHMDWSED-BEFAXECRSA-N. The full InChI is InChI=1S/C22H27N7O/c1-22(2)11-15(7-8-19(22)30)26-20-14(12-23)13-25-21(27-20)24-10-9-18-16-5-3-4-6-17(16)28-29-18/h3-6,13,15,19,30H,7-11H2,1-2H3,(H,28,29)(H2,24,25,26,27)/t15-,19+/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 405.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 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-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118182860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).