2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile

C15H20N6 — CID 123258623

About 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile

2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile (PubChem CID 123258623) has the molecular formula C15H20N6 and a molecular weight of 284.37 g/mol. Its IUPAC name is 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile.

Molecular Properties

• Compound Name: 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile
• PubChem CID: 123258623
• Molecular Formula: C15H20N6
• Molecular Weight: 284.37 g/mol
• Exact Mass: 284.17
• IUPAC Name: 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile
• SMILES: CN(CC#N)CC1CC1CN(C)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C15H20N6/c1-20(6-4-16)8-11-7-12(11)9-21(2)15-13-3-5-17-14(13)18-10-19-15/h3,5,10-12H,6-9H2,1-2H3,(H,17,18,19)
• InChIKey: QDGUSVNTSNIRTB-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 71.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.37
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile?

The IUPAC name of 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile (CID 123258623) is 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile.

What is the SMILES notation for 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile?

The canonical SMILES for 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile is CN(CC#N)CC1CC1CN(C)c1ncnc2[nH]ccc12.

What is the InChIKey of 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile?

The InChIKey is QDGUSVNTSNIRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6/c1-20(6-4-16)8-11-7-12(11)9-21(2)15-13-3-5-17-14(13)18-10-19-15/h3,5,10-12H,6-9H2,1-2H3,(H,17,18,19).

What are the key properties of 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile?

2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile has a molecular weight of 284.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[[2-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopropyl]methyl]amino]acetonitrile is sourced from PubChem (CID 123258623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).