methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate

C27H38ClN7O4 — CID 58830199

IUPACmethyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C27H38ClN7O4/c1-3-20-17-34(25-23(28)31-22(24(29)32-25)26(37)30-10-15-36)13-14-35(20)21-8-11-33(12-9-21)16-18-4-6-19(7-5-18)27(38)39-2/h4-7,20-21,36H,3,8-17H2,1-2H3,(H2,29,32)(H,30,37)/t20-/m0/s1
InChIKeyXZJQUBZFVQHKCL-FQEVSTJZSA-N
MW560.10 g/mol
LogP1.79
Rot. Bonds9

About methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate (PubChem CID 58830199) has the molecular formula C27H38ClN7O4 and a molecular weight of 560.10 g/mol. Its IUPAC name is methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate
PubChem CID58830199
Molecular FormulaC27H38ClN7O4
Molecular Weight560.10 g/mol
Exact Mass559.27
IUPAC Namemethyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C27H38ClN7O4/c1-3-20-17-34(25-23(28)31-22(24(29)32-25)26(37)30-10-15-36)13-14-35(20)21-8-11-33(12-9-21)16-18-4-6-19(7-5-18)27(38)39-2/h4-7,20-21,36H,3,8-17H2,1-2H3,(H2,29,32)(H,30,37)/t20-/m0/s1
InChIKeyXZJQUBZFVQHKCL-FQEVSTJZSA-N
XLogP1.79
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.10
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate (CID 58830199) is methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate?
The InChIKey is XZJQUBZFVQHKCL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H38ClN7O4/c1-3-20-17-34(25-23(28)31-22(24(29)32-25)26(37)30-10-15-36)13-14-35(20)21-8-11-33(12-9-21)16-18-4-6-19(7-5-18)27(38)39-2/h4-7,20-21,36H,3,8-17H2,1-2H3,(H2,29,32)(H,30,37)/t20-/m0/s1.
What are the key properties of methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate has a molecular weight of 560.10 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 58830199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).