2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile

C35H38N13+ — CID 123153627

About 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile

2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 123153627) has the molecular formula C35H38N13+ and a molecular weight of 640.78 g/mol. Its IUPAC name is 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 123153627
• Molecular Formula: C35H38N13+
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.34
• IUPAC Name: 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
• SMILES: Cc1nc(N(C)C2(C)CCN(c3nc[n+](-c4cccc(N(C)C5CCN(c6ncnc7[nH]ccc67)C5)n4)c4[nH]ccc34)C2)ccc1C#N
• InChI: InChI=1S/C35H37N13/c1-23-24(18-36)8-9-29(42-23)45(4)35(2)13-17-47(20-35)33-27-11-15-38-34(27)48(22-41-33)30-7-5-6-28(43-30)44(3)25-12-16-46(19-25)32-26-10-14-37-31(26)39-21-40-32/h5-11,14-15,21-22,25H,12-13,16-17,19-20H2,1-4H3,(H,37,39,40)/p+1
• InChIKey: AXTZZDNNJXBGOT-UHFFFAOYSA-O
• XLogP: 3.90
• TPSA: 136.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile (CID 123153627) is 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile is Cc1nc(N(C)C2(C)CCN(c3nc[n+](-c4cccc(N(C)C5CCN(c6ncnc7[nH]ccc67)C5)n4)c4[nH]ccc34)C2)ccc1C#N.

What is the InChIKey of 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?

The InChIKey is AXTZZDNNJXBGOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H37N13/c1-23-24(18-36)8-9-29(42-23)45(4)35(2)13-17-47(20-35)33-27-11-15-38-34(27)48(22-41-33)30-7-5-6-28(43-30)44(3)25-12-16-46(19-25)32-26-10-14-37-31(26)39-21-40-32/h5-11,14-15,21-22,25H,12-13,16-17,19-20H2,1-4H3,(H,37,39,40)/p+1.

What are the key properties of 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?

2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 640.78 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[methyl-[3-methyl-1-[1-[6-[methyl-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 123153627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).