methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate

C30H33Cl2N7O3 — CID 171498360

About methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate

methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate (PubChem CID 171498360) has the molecular formula C30H33Cl2N7O3 and a molecular weight of 610.55 g/mol. Its IUPAC name is methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
• PubChem CID: 171498360
• Molecular Formula: C30H33Cl2N7O3
• Molecular Weight: 610.55 g/mol
• Exact Mass: 609.20
• IUPAC Name: methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
• SMILES: COC(=O)CC1CCN(Cc2cc(Oc3cnc(N(C)CCn4ccnc4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H33Cl2N7O3/c1-37(9-10-39-8-5-33-20-39)30-34-17-26(18-35-30)42-28-12-22(11-27(36-28)23-14-24(31)16-25(32)15-23)19-38-6-3-21(4-7-38)13-29(40)41-2/h5,8,11-12,14-18,20-21H,3-4,6-7,9-10,13,19H2,1-2H3
• InChIKey: VTRNOIVYWBXFTQ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 98.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.55
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate (CID 171498360) is methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(Cc2cc(Oc3cnc(N(C)CCn4ccnc4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The InChIKey is VTRNOIVYWBXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N7O3/c1-37(9-10-39-8-5-33-20-39)30-34-17-26(18-35-30)42-28-12-22(11-27(36-28)23-14-24(31)16-25(32)15-23)19-38-6-3-21(4-7-38)13-29(40)41-2/h5,8,11-12,14-18,20-21H,3-4,6-7,9-10,13,19H2,1-2H3.

What are the key properties of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?

methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate has a molecular weight of 610.55 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[2-imidazol-1-ylethyl(methyl)amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 171498360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).