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

IUPAC4-[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
InChIInChI=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+
InChIKeyJALFMOJKPAJRIX-KRIJXEADSA-N
MW447.55 g/mol
LogP0.84
Rot. Bonds7

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 Name4-[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 CID123983072
Molecular FormulaC23H29N9O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name4-[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
InChIInChI=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+
InChIKeyJALFMOJKPAJRIX-KRIJXEADSA-N
XLogP0.84
TPSA147.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).