4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid

C33H41Cl2N7O5 — CID 146241116

IUPAC4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid
SMILESCNC(=O)OCC1CCN(Cc2cc(Oc3cnc(N4CCN(C(C)CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C33H41Cl2N7O5/c1-22(3-4-31(43)44)41-9-11-42(12-10-41)32-37-18-28(19-38-32)47-30-14-24(13-29(39-30)25-15-26(34)17-27(35)16-25)20-40-7-5-23(6-8-40)21-46-33(45)36-2/h13-19,22-23H,3-12,20-21H2,1-2H3,(H,36,45)(H,43,44)
InChIKeyMABJBRSZIXNTOI-UHFFFAOYSA-N
MW686.64 g/mol
LogP5.58
Rot. Bonds12

About 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid

4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid (PubChem CID 146241116) has the molecular formula C33H41Cl2N7O5 and a molecular weight of 686.64 g/mol. Its IUPAC name is 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid
PubChem CID146241116
Molecular FormulaC33H41Cl2N7O5
Molecular Weight686.64 g/mol
Exact Mass685.25
IUPAC Name4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid
SMILESCNC(=O)OCC1CCN(Cc2cc(Oc3cnc(N4CCN(C(C)CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C33H41Cl2N7O5/c1-22(3-4-31(43)44)41-9-11-42(12-10-41)32-37-18-28(19-38-32)47-30-14-24(13-29(39-30)25-15-26(34)17-27(35)16-25)20-40-7-5-23(6-8-40)21-46-33(45)36-2/h13-19,22-23H,3-12,20-21H2,1-2H3,(H,36,45)(H,43,44)
InChIKeyMABJBRSZIXNTOI-UHFFFAOYSA-N
XLogP5.58
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.64
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid with MolForge

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Related Compounds

1-[[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]methyl]-3-methylurea
CID 146241466
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
ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate
CID 146241614
3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 166583757
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
2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498672
4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid
CID 146241784
2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498942
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]acetic acid
CID 146241771
3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 146252005
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid?
The IUPAC name of 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid (CID 146241116) is 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid?
The canonical SMILES for 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid is CNC(=O)OCC1CCN(Cc2cc(Oc3cnc(N4CCN(C(C)CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid?
The InChIKey is MABJBRSZIXNTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N7O5/c1-22(3-4-31(43)44)41-9-11-42(12-10-41)32-37-18-28(19-38-32)47-30-14-24(13-29(39-30)25-15-26(34)17-27(35)16-25)20-40-7-5-23(6-8-40)21-46-33(45)36-2/h13-19,22-23H,3-12,20-21H2,1-2H3,(H,36,45)(H,43,44).
What are the key properties of 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid?
4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid has a molecular weight of 686.64 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 146241116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).