tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate

C33H40Cl2N6O6 — CID 146241407

IUPACtert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)COC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C33H40Cl2N6O6/c1-33(2,3)47-32(43)41-11-9-40(10-12-41)31-36-18-27(19-37-31)46-29-14-22(13-28(38-29)23-15-24(34)17-25(35)16-23)20-39-7-5-26(6-8-39)45-21-30(42)44-4/h13-19,26H,5-12,20-21H2,1-4H3
InChIKeyUGTFMLYVGDJJBR-UHFFFAOYSA-N
MW687.63 g/mol
LogP5.85
Rot. Bonds9

About tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 146241407) has the molecular formula C33H40Cl2N6O6 and a molecular weight of 687.63 g/mol. Its IUPAC name is tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID146241407
Molecular FormulaC33H40Cl2N6O6
Molecular Weight687.63 g/mol
Exact Mass686.24
IUPAC Nametert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)COC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C33H40Cl2N6O6/c1-33(2,3)47-32(43)41-11-9-40(10-12-41)31-36-18-27(19-37-31)46-29-14-22(13-28(38-29)23-15-24(34)17-25(35)16-23)20-39-7-5-26(6-8-39)45-21-30(42)44-4/h13-19,26H,5-12,20-21H2,1-4H3
InChIKeyUGTFMLYVGDJJBR-UHFFFAOYSA-N
XLogP5.85
TPSA119.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.63
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 153361732
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 171498998
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241612
tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
CID 146251774
2-[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]oxyacetic acid
CID 146241502
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241611
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241541
2-[1-[[2-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498920
[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid
CID 146241740
tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146241980
N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 171498993
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(4-hydroxybutan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 146241407) is tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate is COC(=O)COC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is UGTFMLYVGDJJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N6O6/c1-33(2,3)47-32(43)41-11-9-40(10-12-41)31-36-18-27(19-37-31)46-29-14-22(13-28(38-29)23-15-24(34)17-25(35)16-23)20-39-7-5-26(6-8-39)45-21-30(42)44-4/h13-19,26H,5-12,20-21H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 687.63 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146241407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).