7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C27H38N6O2 — CID 138544424

About 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 138544424) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 138544424
• Molecular Formula: C27H38N6O2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.31
• IUPAC Name: 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cc(C3CCC(N)CC3)n2n1
• InChI: InChI=1S/C27H38N6O2/c1-19(18-34-2)30-27-29-16-26-24(15-25(33(26)31-27)22-7-9-23(28)10-8-22)21-5-3-20(4-6-21)17-32-11-13-35-14-12-32/h3-6,15-16,19,22-23H,7-14,17-18,28H2,1-2H3,(H,30,31)/t19-,22?,23?/m0/s1
• InChIKey: QZKZWXILKWAPEN-BVVFMGSASA-N
• XLogP: 3.66
• TPSA: 89.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 138544424) is 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cc(C3CCC(N)CC3)n2n1.

What is the InChIKey of 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is QZKZWXILKWAPEN-BVVFMGSASA-N. The full InChI is InChI=1S/C27H38N6O2/c1-19(18-34-2)30-27-29-16-26-24(15-25(33(26)31-27)22-7-9-23(28)10-8-22)21-5-3-20(4-6-21)17-32-11-13-35-14-12-32/h3-6,15-16,19,22-23H,7-14,17-18,28H2,1-2H3,(H,30,31)/t19-,22?,23?/m0/s1.

What are the key properties of 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 478.64 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 138544424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).