3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C19H21N9O — CID 123967685

About 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 123967685) has the molecular formula C19H21N9O and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
• PubChem CID: 123967685
• Molecular Formula: C19H21N9O
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.19
• IUPAC Name: 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
• SMILES: [H]/N=c1\ccc(-n2nnc3cnc(NC4CCC(C(N)=O)C4)nc32)ccc1/C=N/C
• InChI: InChI=1S/C19H21N9O/c1-22-9-12-3-5-14(6-7-15(12)20)28-18-16(26-27-28)10-23-19(25-18)24-13-4-2-11(8-13)17(21)29/h3,5-7,9-11,13,20H,2,4,8H2,1H3,(H2,21,29)(H,23,24,25)/b20-15+,22-9+
• InChIKey: SKORRNCSJQYCAF-KWOQKWPRSA-N
• XLogP: 0.80
• TPSA: 147.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The IUPAC name of 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 123967685) is 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is [H]/N=c1\ccc(-n2nnc3cnc(NC4CCC(C(N)=O)C4)nc32)ccc1/C=N/C.

What is the InChIKey of 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The InChIKey is SKORRNCSJQYCAF-KWOQKWPRSA-N. The full InChI is InChI=1S/C19H21N9O/c1-22-9-12-3-5-14(6-7-15(12)20)28-18-16(26-27-28)10-23-19(25-18)24-13-4-2-11(8-13)17(21)29/h3,5-7,9-11,13,20H,2,4,8H2,1H3,(H2,21,29)(H,23,24,25)/b20-15+,22-9+.

What are the key properties of 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 123967685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).