N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

C24H33N7O3 — CID 135294696

About N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 135294696) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• PubChem CID: 135294696
• Molecular Formula: C24H33N7O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.26
• IUPAC Name: N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• SMILES: Cc1cc(-c2ccnc(NC(/C=N/CCO)=C/N)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C24H33N7O3/c1-16(2)34-21-14-31(15-21)24(33)28-12-19-5-4-18(10-17(19)3)22-6-7-27-23(30-22)29-20(11-25)13-26-8-9-32/h4-7,10-11,13,16,21,32H,8-9,12,14-15,25H2,1-3H3,(H,28,33)(H,27,29,30)/b20-11+,26-13+
• InChIKey: XTMZSDXQVXZCRL-MUPAFTIGSA-N
• XLogP: 2.05
• TPSA: 137.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The IUPAC name of N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 135294696) is N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

What is the SMILES notation for N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The canonical SMILES for N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is Cc1cc(-c2ccnc(NC(/C=N/CCO)=C/N)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The InChIKey is XTMZSDXQVXZCRL-MUPAFTIGSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-16(2)34-21-14-31(15-21)24(33)28-12-19-5-4-18(10-17(19)3)22-6-7-27-23(30-22)29-20(11-25)13-26-8-9-32/h4-7,10-11,13,16,21,32H,8-9,12,14-15,25H2,1-3H3,(H,28,33)(H,27,29,30)/b20-11+,26-13+.

What are the key properties of N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 2.05, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 135294696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).