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

C22H31N7O — CID 158215554

IUPAC2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen
SMILESCC1(C)C[C@H](Nc2nc(NCCc3cnc(C4CC4)nc3)ncc2C#N)CC[C@@H]1O.[H][H]
InChIInChI=1S/C22H29N7O.H2/c1-22(2)9-17(5-6-18(22)30)28-20-16(10-23)13-27-21(29-20)24-8-7-14-11-25-19(26-12-14)15-3-4-15;/h11-13,15,17-18,30H,3-9H2,1-2H3,(H2,24,27,28,29);1H/t17-,18+;/m1./s1
InChIKeyGCPHQISEMIOQMD-URBRKQAFSA-N
MW409.54 g/mol
LogP3.27
Rot. Bonds7

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

2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen (PubChem CID 158215554) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen
PubChem CID158215554
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen
SMILESCC1(C)C[C@H](Nc2nc(NCCc3cnc(C4CC4)nc3)ncc2C#N)CC[C@@H]1O.[H][H]
InChIInChI=1S/C22H29N7O.H2/c1-22(2)9-17(5-6-18(22)30)28-20-16(10-23)13-27-21(29-20)24-8-7-14-11-25-19(26-12-14)15-3-4-15;/h11-13,15,17-18,30H,3-9H2,1-2H3,(H2,24,27,28,29);1H/t17-,18+;/m1./s1
InChIKeyGCPHQISEMIOQMD-URBRKQAFSA-N
XLogP3.27
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen?
The IUPAC name of 2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen (CID 158215554) is 2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen.
What is the SMILES notation for 2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen?
The canonical SMILES for 2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen is CC1(C)C[C@H](Nc2nc(NCCc3cnc(C4CC4)nc3)ncc2C#N)CC[C@@H]1O.[H][H].
What is the InChIKey of 2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen?
The InChIKey is GCPHQISEMIOQMD-URBRKQAFSA-N. The full InChI is InChI=1S/C22H29N7O.H2/c1-22(2)9-17(5-6-18(22)30)28-20-16(10-23)13-27-21(29-20)24-8-7-14-11-25-19(26-12-14)15-3-4-15;/h11-13,15,17-18,30H,3-9H2,1-2H3,(H2,24,27,28,29);1H/t17-,18+;/m1./s1.
What are the key properties of 2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen?
2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen has a molecular weight of 409.54 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen is sourced from PubChem (CID 158215554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).