4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one

C23H29N9O — CID 123983072

About 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one

4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one (PubChem CID 123983072) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one
• PubChem CID: 123983072
• Molecular Formula: C23H29N9O
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.25
• IUPAC Name: 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one
• SMILES: [H]/N=C\C(/C=N/C)c1cc(/C(=N/[H])c2ccc(C)c(N3CC(N4CCNC(=O)C4)C3)n2)c(N)cn1
• InChI: InChI=1S/C23H29N9O/c1-14-3-4-19(22(26)17-7-20(29-10-18(17)25)15(8-24)9-27-2)30-23(14)32-11-16(12-32)31-6-5-28-21(33)13-31/h3-4,7-10,15-16,24,26H,5-6,11-13,25H2,1-2H3,(H,28,33)/b24-8-,26-22-,27-9+
• InChIKey: JALFMOJKPAJRIX-KRIJXEADSA-N
• XLogP: 0.84
• TPSA: 147.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	4
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 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one?

The IUPAC name of 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one (CID 123983072) is 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one.

What is the SMILES notation for 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one?

The canonical SMILES for 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one is [H]/N=C\C(/C=N/C)c1cc(/C(=N/[H])c2ccc(C)c(N3CC(N4CCNC(=O)C4)C3)n2)c(N)cn1.

What is the InChIKey of 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one?

The InChIKey is JALFMOJKPAJRIX-KRIJXEADSA-N. The full InChI is InChI=1S/C23H29N9O/c1-14-3-4-19(22(26)17-7-20(29-10-18(17)25)15(8-24)9-27-2)30-23(14)32-11-16(12-32)31-6-5-28-21(33)13-31/h3-4,7-10,15-16,24,26H,5-6,11-13,25H2,1-2H3,(H,28,33)/b24-8-,26-22-,27-9+.

What are the key properties of 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one?

4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one has a molecular weight of 447.55 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one is sourced from PubChem (CID 123983072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).