[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone

C29H46N6O2 — CID 161125756

About [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone

[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 161125756) has the molecular formula C29H46N6O2 and a molecular weight of 510.73 g/mol. Its IUPAC name is [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 161125756
• Molecular Formula: C29H46N6O2
• Molecular Weight: 510.73 g/mol
• Exact Mass: 510.37
• IUPAC Name: [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: COC[C@H](C)Nc1ncc2c(C3CCC(C(=O)N4CCN(C)CC4)CC3)cc(C3CCC(C)CC3)n2n1
• InChI: InChI=1S/C29H46N6O2/c1-20-5-7-23(8-6-20)26-17-25(27-18-30-29(32-35(26)27)31-21(2)19-37-4)22-9-11-24(12-10-22)28(36)34-15-13-33(3)14-16-34/h17-18,20-24H,5-16,19H2,1-4H3,(H,31,32)/t20?,21-,22?,23?,24?/m0/s1
• InChIKey: HLYWWXJKYPMVNW-IPZTUTPFSA-N
• XLogP: 4.52
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.73
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone (CID 161125756) is [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone is COC[C@H](C)Nc1ncc2c(C3CCC(C(=O)N4CCN(C)CC4)CC3)cc(C3CCC(C)CC3)n2n1.

What is the InChIKey of [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is HLYWWXJKYPMVNW-IPZTUTPFSA-N. The full InChI is InChI=1S/C29H46N6O2/c1-20-5-7-23(8-6-20)26-17-25(27-18-30-29(32-35(26)27)31-21(2)19-37-4)22-9-11-24(12-10-22)28(36)34-15-13-33(3)14-16-34/h17-18,20-24H,5-16,19H2,1-4H3,(H,31,32)/t20?,21-,22?,23?,24?/m0/s1.

What are the key properties of [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?

[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 510.73 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 161125756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).