methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate

C27H31FN6O2 — CID 89445398

IUPACmethyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H31FN6O2/c1-36-27(35)21-5-3-19(4-6-21)23(17-32-11-2-12-32)33-13-15-34(16-14-33)26-24(25(29)30-18-31-26)20-7-9-22(28)10-8-20/h3-10,18,23H,2,11-17H2,1H3,(H2,29,30,31)/t23-/m0/s1
InChIKeyKXPWJZHCAWPZJK-QHCPKHFHSA-N
MW490.58 g/mol
LogP3.22
Rot. Bonds7

About methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate

methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate (PubChem CID 89445398) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
PubChem CID89445398
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Namemethyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H31FN6O2/c1-36-27(35)21-5-3-19(4-6-21)23(17-32-11-2-12-32)33-13-15-34(16-14-33)26-24(25(29)30-18-31-26)20-7-9-22(28)10-8-20/h3-10,18,23H,2,11-17H2,1H3,(H2,29,30,31)/t23-/m0/s1
InChIKeyKXPWJZHCAWPZJK-QHCPKHFHSA-N
XLogP3.22
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)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-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate (CID 89445398) is methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate is COC(=O)c1ccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate?
The InChIKey is KXPWJZHCAWPZJK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-36-27(35)21-5-3-19(4-6-21)23(17-32-11-2-12-32)33-13-15-34(16-14-33)26-24(25(29)30-18-31-26)20-7-9-22(28)10-8-20/h3-10,18,23H,2,11-17H2,1H3,(H2,29,30,31)/t23-/m0/s1.
What are the key properties of methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate?
methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate has a molecular weight of 490.58 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate is sourced from PubChem (CID 89445398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).