methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride

C30H36Cl4N6O3 — CID 171498480

About methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride

methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride (PubChem CID 171498480) has the molecular formula C30H36Cl4N6O3 and a molecular weight of 670.47 g/mol. Its IUPAC name is methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride
• PubChem CID: 171498480
• Molecular Formula: C30H36Cl4N6O3
• Molecular Weight: 670.47 g/mol
• Exact Mass: 668.16
• IUPAC Name: methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride
• SMILES: CNC1[C@H]2CN(c3ncc(Oc4cc(CN5CCC(CC(=O)OC)CC5)cc(-c5cc(Cl)cc(Cl)c5)n4)cn3)C[C@@H]12.Cl.Cl
• InChI: InChI=1S/C30H34Cl2N6O3.2ClH/c1-33-29-24-16-38(17-25(24)29)30-34-13-23(14-35-30)41-27-8-19(7-26(36-27)20-10-21(31)12-22(32)11-20)15-37-5-3-18(4-6-37)9-28(39)40-2;;/h7-8,10-14,18,24-25,29,33H,3-6,9,15-17H2,1-2H3;2*1H/t24-,25+,29?
• InChIKey: AKFQOWSLNJGPCH-CIZJKCJLSA-N
• XLogP: 5.91
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.47
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride?

The IUPAC name of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride (CID 171498480) is methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride.

What is the SMILES notation for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride?

The canonical SMILES for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride is CNC1[C@H]2CN(c3ncc(Oc4cc(CN5CCC(CC(=O)OC)CC5)cc(-c5cc(Cl)cc(Cl)c5)n4)cn3)C[C@@H]12.Cl.Cl.

What is the InChIKey of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride?

The InChIKey is AKFQOWSLNJGPCH-CIZJKCJLSA-N. The full InChI is InChI=1S/C30H34Cl2N6O3.2ClH/c1-33-29-24-16-38(17-25(24)29)30-34-13-23(14-35-30)41-27-8-19(7-26(36-27)20-10-21(31)12-22(32)11-20)15-37-5-3-18(4-6-37)9-28(39)40-2;;/h7-8,10-14,18,24-25,29,33H,3-6,9,15-17H2,1-2H3;2*1H/t24-,25+,29?;;.

What are the key properties of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride?

methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride has a molecular weight of 670.47 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride is sourced from PubChem (CID 171498480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).