4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile

C25H31N5O2 — CID 149039667

About 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 149039667) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 149039667
• Molecular Formula: C25H31N5O2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.25
• IUPAC Name: 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile
• SMILES: COc1cccc2c1C(CCNc1ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n1)=CC2
• InChI: InChI=1S/C25H31N5O2/c1-25(2)13-19(9-10-21(25)31)29-23-18(14-26)15-28-24(30-23)27-12-11-17-8-7-16-5-4-6-20(32-3)22(16)17/h4-6,8,15,19,21,31H,7,9-13H2,1-3H3,(H2,27,28,29,30)/t19-,21+/m1/s1
• InChIKey: QHIBLWHGFPHLKT-CTNGQTDRSA-N
• XLogP: 4.15
• TPSA: 103.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile (CID 149039667) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile is COc1cccc2c1C(CCNc1ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n1)=CC2.

What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is QHIBLWHGFPHLKT-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-25(2)13-19(9-10-21(25)31)29-23-18(14-26)15-28-24(30-23)27-12-11-17-8-7-16-5-4-6-20(32-3)22(16)17/h4-6,8,15,19,21,31H,7,9-13H2,1-3H3,(H2,27,28,29,30)/t19-,21+/m1/s1.

What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile?

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 433.56 g/mol, XLogP of 4.15, 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-(7-methoxy-3H-inden-1-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 149039667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).