N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine

C50H71ClN14O6 — CID 167538613

About N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine

N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine (PubChem CID 167538613) has the molecular formula C50H71ClN14O6 and a molecular weight of 999.66 g/mol. Its IUPAC name is N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine.

Molecular Properties

• Compound Name: N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine
• PubChem CID: 167538613
• Molecular Formula: C50H71ClN14O6
• Molecular Weight: 999.66 g/mol
• Exact Mass: 998.54
• IUPAC Name: N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine
• SMILES: COCC/N=C/C(=CN)Nc1nccc(-c2ccc(CNC(=O)N3CC(OC(C)C)C3)c(C)c2)n1.COCC/N=C/C(N)=CN.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C25H35N7O3.C19H23ClN4O2.C6H13N3O/c1-17(2)35-22-15-32(16-22)25(33)29-13-20-6-5-19(11-18(20)3)23-7-8-28-24(31-23)30-21(12-26)14-27-9-10-34-4;1-12(2)26-16-10-24(11-16)19(25)22-9-15-5-4-14(8-13(15)3)17-6-7-21-18(20)23-17;1-10-3-2-9-5-6(8)4-7/h5-8,11-12,14,17,22H,9-10,13,15-16,26H2,1-4H3,(H,29,33)(H,28,30,31);4-8,12,16H,9-11H2,1-3H3,(H,22,25);4-5H,2-3,7-8H2,1H3/b21-12?,27-14+;;6-4?,9-5+
• InChIKey: RQCDVLIMEAKFBY-VRWOXIAASA-N
• XLogP: 5.59
• TPSA: 267.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine?

The IUPAC name of N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine (CID 167538613) is N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine.

What is the SMILES notation for N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine?

The canonical SMILES for N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine is COCC/N=C/C(=CN)Nc1nccc(-c2ccc(CNC(=O)N3CC(OC(C)C)C3)c(C)c2)n1.COCC/N=C/C(N)=CN.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine?

The InChIKey is RQCDVLIMEAKFBY-VRWOXIAASA-N. The full InChI is InChI=1S/C25H35N7O3.C19H23ClN4O2.C6H13N3O/c1-17(2)35-22-15-32(16-22)25(33)29-13-20-6-5-19(11-18(20)3)23-7-8-28-24(31-23)30-21(12-26)14-27-9-10-34-4;1-12(2)26-16-10-24(11-16)19(25)22-9-15-5-4-14(8-13(15)3)17-6-7-21-18(20)23-17;1-10-3-2-9-5-6(8)4-7/h5-8,11-12,14,17,22H,9-10,13,15-16,26H2,1-4H3,(H,29,33)(H,28,30,31);4-8,12,16H,9-11H2,1-3H3,(H,22,25);4-5H,2-3,7-8H2,1H3/b21-12?,27-14+;;6-4?,9-5+.

What are the key properties of N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine?

N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine has a molecular weight of 999.66 g/mol, XLogP of 5.59, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine is sourced from PubChem (CID 167538613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).