1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone

C20H24N8O — CID 59199821

About 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone

1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone (PubChem CID 59199821) has the molecular formula C20H24N8O and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
• PubChem CID: 59199821
• Molecular Formula: C20H24N8O
• Molecular Weight: 392.47 g/mol
• Exact Mass: 392.21
• IUPAC Name: 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
• SMILES: CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
• InChI: InChI=1S/C20H24N8O/c1-13(29)16-12-22-20(26-18-8-3-2-7-17(18)21)27-19(16)25-14-5-4-6-15(11-14)28-23-9-10-24-28/h4-6,9-12,17-18H,2-3,7-8,21H2,1H3,(H2,22,25,26,27)/t17-,18+/m0/s1
• InChIKey: MFARIMBBZBQNMK-ZWKOTPCHSA-N
• XLogP: 2.69
• TPSA: 123.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.47
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone?

The IUPAC name of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone (CID 59199821) is 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone?

The canonical SMILES for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.

What is the InChIKey of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone?

The InChIKey is MFARIMBBZBQNMK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H24N8O/c1-13(29)16-12-22-20(26-18-8-3-2-7-17(18)21)27-19(16)25-14-5-4-6-15(11-14)28-23-9-10-24-28/h4-6,9-12,17-18H,2-3,7-8,21H2,1H3,(H2,22,25,26,27)/t17-,18+/m0/s1.

What are the key properties of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone?

1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone has a molecular weight of 392.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 59199821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).