1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C24H28N6O3 — CID 169089302

About 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169089302) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 169089302
• Molecular Formula: C24H28N6O3
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.22
• IUPAC Name: 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](c2cc(N3CC(c4cc(OC)cc(OC)c4)C3)c3c(N)ncnn23)C1
• InChI: InChI=1S/C24H28N6O3/c1-4-22(31)28-6-5-15(11-28)20-10-21(23-24(25)26-14-27-30(20)23)29-12-17(13-29)16-7-18(32-2)9-19(8-16)33-3/h4,7-10,14-15,17H,1,5-6,11-13H2,2-3H3,(H2,25,26,27)/t15-/m0/s1
• InChIKey: OSKQEUBLNQYNDO-HNNXBMFYSA-N
• XLogP: 2.43
• TPSA: 98.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 169089302) is 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](c2cc(N3CC(c4cc(OC)cc(OC)c4)C3)c3c(N)ncnn23)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is OSKQEUBLNQYNDO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-4-22(31)28-6-5-15(11-28)20-10-21(23-24(25)26-14-27-30(20)23)29-12-17(13-29)16-7-18(32-2)9-19(8-16)33-3/h4,7-10,14-15,17H,1,5-6,11-13H2,2-3H3,(H2,25,26,27)/t15-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 448.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-5-[3-(3,5-dimethoxyphenyl)azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169089302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).