4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen

C23H30N6O — CID 160623895

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
SMILESCC1(C)C[C@H](Nc2nc(NCCc3cccc4cc[nH]c34)ncc2C#N)CC[C@@H]1O.[H][H]
InChIInChI=1S/C23H28N6O.H2/c1-23(2)12-18(6-7-19(23)30)28-21-17(13-24)14-27-22(29-21)26-11-9-16-5-3-4-15-8-10-25-20(15)16;/h3-5,8,10,14,18-19,25,30H,6-7,9,11-12H2,1-2H3,(H2,26,27,28,29);1H/t18-,19+;/m1./s1
InChIKeyRHAXXYBMXVFZGL-VOMIJIAVSA-N
MW406.53 g/mol
LogP4.08
Rot. Bonds6

About 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen (PubChem CID 160623895) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
PubChem CID160623895
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
SMILESCC1(C)C[C@H](Nc2nc(NCCc3cccc4cc[nH]c34)ncc2C#N)CC[C@@H]1O.[H][H]
InChIInChI=1S/C23H28N6O.H2/c1-23(2)12-18(6-7-19(23)30)28-21-17(13-24)14-27-22(29-21)26-11-9-16-5-3-4-15-8-10-25-20(15)16;/h3-5,8,10,14,18-19,25,30H,6-7,9,11-12H2,1-2H3,(H2,26,27,28,29);1H/t18-,19+;/m1./s1
InChIKeyRHAXXYBMXVFZGL-VOMIJIAVSA-N
XLogP4.08
TPSA109.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen (CID 160623895) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen is CC1(C)C[C@H](Nc2nc(NCCc3cccc4cc[nH]c34)ncc2C#N)CC[C@@H]1O.[H][H].
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
The InChIKey is RHAXXYBMXVFZGL-VOMIJIAVSA-N. The full InChI is InChI=1S/C23H28N6O.H2/c1-23(2)12-18(6-7-19(23)30)28-21-17(13-24)14-27-22(29-21)26-11-9-16-5-3-4-15-8-10-25-20(15)16;/h3-5,8,10,14,18-19,25,30H,6-7,9,11-12H2,1-2H3,(H2,26,27,28,29);1H/t18-,19+;/m1./s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen has a molecular weight of 406.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen is sourced from PubChem (CID 160623895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).