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

C23H28N6O2 — CID 118182864

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCC3C(=O)Nc4ccccc43)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C23H28N6O2/c1-23(2)11-15(7-8-19(23)30)27-20-14(12-24)13-26-22(29-20)25-10-9-17-16-5-3-4-6-18(16)28-21(17)31/h3-6,13,15,17,19,30H,7-11H2,1-2H3,(H,28,31)(H2,25,26,27,29)/t15-,17?,19+/m1/s1
InChIKeyBBSHZBWINTYGAK-LZUBQGRKSA-N
MW420.52 g/mol
LogP3.24
Rot. Bonds6

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

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118182864) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID118182864
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCC3C(=O)Nc4ccccc43)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C23H28N6O2/c1-23(2)11-15(7-8-19(23)30)27-20-14(12-24)13-26-22(29-20)25-10-9-17-16-5-3-4-6-18(16)28-21(17)31/h3-6,13,15,17,19,30H,7-11H2,1-2H3,(H,28,31)(H2,25,26,27,29)/t15-,17?,19+/m1/s1
InChIKeyBBSHZBWINTYGAK-LZUBQGRKSA-N
XLogP3.24
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.24
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-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile (CID 118182864) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCCC3C(=O)Nc4ccccc43)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is BBSHZBWINTYGAK-LZUBQGRKSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-23(2)11-15(7-8-19(23)30)27-20-14(12-24)13-26-22(29-20)25-10-9-17-16-5-3-4-6-18(16)28-21(17)31/h3-6,13,15,17,19,30H,7-11H2,1-2H3,(H,28,31)(H2,25,26,27,29)/t15-,17?,19+/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 420.52 g/mol, XLogP of 3.24, 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-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118182864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).