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

C32H40Cl2N6O4 — CID 146241839

IUPACmethyl 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
SMILESCOC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(C(C)CCO)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H40Cl2N6O4/c1-22(5-12-41)39-8-10-40(11-9-39)32-35-19-28(20-36-32)44-30-14-24(13-29(37-30)25-16-26(33)18-27(34)17-25)21-38-6-3-23(4-7-38)15-31(42)43-2/h13-14,16-20,22-23,41H,3-12,15,21H2,1-2H3
InChIKeyRCRLXCCGDYVJRA-UHFFFAOYSA-N
MW643.62 g/mol
LogP5.31
Rot. Bonds11

About 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

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 (PubChem CID 146241839) has the molecular formula C32H40Cl2N6O4 and a molecular weight of 643.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID146241839
Molecular FormulaC32H40Cl2N6O4
Molecular Weight643.62 g/mol
Exact Mass642.25
IUPAC Namemethyl 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
SMILESCOC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(C(C)CCO)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H40Cl2N6O4/c1-22(5-12-41)39-8-10-40(11-9-39)32-35-19-28(20-36-32)44-30-14-24(13-29(37-30)25-16-26(33)18-27(34)17-25)21-38-6-3-23(4-7-38)15-31(42)43-2/h13-14,16-20,22-23,41H,3-12,15,21H2,1-2H3
InChIKeyRCRLXCCGDYVJRA-UHFFFAOYSA-N
XLogP5.31
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241612
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
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
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
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
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 171498927
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(C(C)CCO)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is RCRLXCCGDYVJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N6O4/c1-22(5-12-41)39-8-10-40(11-9-39)32-35-19-28(20-36-32)44-30-14-24(13-29(37-30)25-16-26(33)18-27(34)17-25)21-38-6-3-23(4-7-38)15-31(42)43-2/h13-14,16-20,22-23,41H,3-12,15,21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 643.62 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 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-[4-(4-hydroxybutan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 146241839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).