1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one

C25H32N6O3 — CID 159221125

About 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one

1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one (PubChem CID 159221125) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one
• PubChem CID: 159221125
• Molecular Formula: C25H32N6O3
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.25
• IUPAC Name: 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one
• SMILES: COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCCC4=O)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C25H32N6O3/c1-16(15-34-2)28-25-27-14-22-20(13-21(31(22)29-25)17-5-7-19(32)8-6-17)18-9-10-26-23(12-18)30-11-3-4-24(30)33/h9-10,12-14,16-17,19,32H,3-8,11,15H2,1-2H3,(H,28,29)/t16-,17?,19?/m0/s1
• InChIKey: QZKPTQYUSQREGN-MUYFXNHWSA-N
• XLogP: 3.38
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one (CID 159221125) is 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one is COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCCC4=O)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one?

The InChIKey is QZKPTQYUSQREGN-MUYFXNHWSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16(15-34-2)28-25-27-14-22-20(13-21(31(22)29-25)17-5-7-19(32)8-6-17)18-9-10-26-23(12-18)30-11-3-4-24(30)33/h9-10,12-14,16-17,19,32H,3-8,11,15H2,1-2H3,(H,28,29)/t16-,17?,19?/m0/s1.

What are the key properties of 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one?

1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 464.57 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 159221125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).