2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide

C25H31Cl2N7O3 — CID 176676101

About 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide

2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide (PubChem CID 176676101) has the molecular formula C25H31Cl2N7O3 and a molecular weight of 548.48 g/mol. Its IUPAC name is 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide
• PubChem CID: 176676101
• Molecular Formula: C25H31Cl2N7O3
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide
• SMILES: COC1CC(Oc2nc(NC(/C=N/C3CCN(C)CC3)=C/N)ncc2C(=O)Nc2c(Cl)cccc2Cl)C1
• InChI: InChI=1S/C25H31Cl2N7O3/c1-34-8-6-15(7-9-34)29-13-16(12-28)31-25-30-14-19(24(33-25)37-18-10-17(11-18)36-2)23(35)32-22-20(26)4-3-5-21(22)27/h3-5,12-15,17-18H,6-11,28H2,1-2H3,(H,32,35)(H,30,31,33)/b16-12+,29-13+
• InChIKey: SEDPWSJKCKICLJ-DMZNCECNSA-N
• XLogP: 3.97
• TPSA: 126.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	3.97
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 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide?

The IUPAC name of 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide (CID 176676101) is 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide?

The canonical SMILES for 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide is COC1CC(Oc2nc(NC(/C=N/C3CCN(C)CC3)=C/N)ncc2C(=O)Nc2c(Cl)cccc2Cl)C1.

What is the InChIKey of 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide?

The InChIKey is SEDPWSJKCKICLJ-DMZNCECNSA-N. The full InChI is InChI=1S/C25H31Cl2N7O3/c1-34-8-6-15(7-9-34)29-13-16(12-28)31-25-30-14-19(24(33-25)37-18-10-17(11-18)36-2)23(35)32-22-20(26)4-3-5-21(22)27/h3-5,12-15,17-18H,6-11,28H2,1-2H3,(H,32,35)(H,30,31,33)/b16-12+,29-13+.

What are the key properties of 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide?

2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide has a molecular weight of 548.48 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]-N-(2,6-dichlorophenyl)-4-(3-methoxycyclobutyl)oxypyrimidine-5-carboxamide is sourced from PubChem (CID 176676101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).