5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C25H20ClN7O2 — CID 118445994

About 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118445994) has the molecular formula C25H20ClN7O2 and a molecular weight of 485.94 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 118445994
• Molecular Formula: C25H20ClN7O2
• Molecular Weight: 485.94 g/mol
• Exact Mass: 485.14
• IUPAC Name: 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: COCC#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
• InChI: InChI=1S/C25H20ClN7O2/c1-35-13-5-6-16-14-27-22-20(16)24(29-15-28-22)31-11-10-19(31)23-30-32-12-9-18(26)21(32)25(34)33(23)17-7-3-2-4-8-17/h2-4,7-9,12,14-15,19H,10-11,13H2,1H3,(H,27,28,29)/t19-/m0/s1
• InChIKey: CQWKULPBBGIUPG-IBGZPJMESA-N
• XLogP: 3.36
• TPSA: 93.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.94
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118445994) is 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is COCC#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12.

What is the InChIKey of 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is CQWKULPBBGIUPG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20ClN7O2/c1-35-13-5-6-16-14-27-22-20(16)24(29-15-28-22)31-11-10-19(31)23-30-32-12-9-18(26)21(32)25(34)33(23)17-7-3-2-4-8-17/h2-4,7-9,12,14-15,19H,10-11,13H2,1H3,(H,27,28,29)/t19-/m0/s1.

What are the key properties of 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 485.94 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118445994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).