methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate

C24H30N8O2 — CID 118047172

IUPACmethyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1
InChIInChI=1S/C24H30N8O2/c1-34-24(33)18-5-3-17(4-6-18)20(15-30-7-2-8-30)31-9-11-32(12-10-31)23-21(19-13-28-29-14-19)22(25)26-16-27-23/h3-6,13-14,16,20H,2,7-12,15H2,1H3,(H,28,29)(H2,25,26,27)/t20-/m1/s1
InChIKeyDEQQYNWWAKOCIZ-HXUWFJFHSA-N
MW462.56 g/mol
LogP1.80
Rot. Bonds7

About methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate

methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate (PubChem CID 118047172) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
PubChem CID118047172
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Namemethyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1
InChIInChI=1S/C24H30N8O2/c1-34-24(33)18-5-3-17(4-6-18)20(15-30-7-2-8-30)31-9-11-32(12-10-31)23-21(19-13-28-29-14-19)22(25)26-16-27-23/h3-6,13-14,16,20H,2,7-12,15H2,1H3,(H,28,29)(H2,25,26,27)/t20-/m1/s1
InChIKeyDEQQYNWWAKOCIZ-HXUWFJFHSA-N
XLogP1.80
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]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-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate (CID 118047172) is methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate is COC(=O)c1ccc([C@@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate?
The InChIKey is DEQQYNWWAKOCIZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-34-24(33)18-5-3-17(4-6-18)20(15-30-7-2-8-30)31-9-11-32(12-10-31)23-21(19-13-28-29-14-19)22(25)26-16-27-23/h3-6,13-14,16,20H,2,7-12,15H2,1H3,(H,28,29)(H2,25,26,27)/t20-/m1/s1.
What are the key properties of methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate?
methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate has a molecular weight of 462.56 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate is sourced from PubChem (CID 118047172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).