methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

C16H20ClFN4O3 — CID 168853517

IUPACmethyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(CCF)c3n2)CC1
InChIInChI=1S/C16H20ClFN4O3/c1-24-15(23)16(25-2)5-3-10(4-6-16)13-20-12(17)11-9-19-22(8-7-18)14(11)21-13/h9-10H,3-8H2,1-2H3
InChIKeyRTNFWYCIABQJCC-UHFFFAOYSA-N
MW370.81 g/mol
LogP2.66
Rot. Bonds5

About methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 168853517) has the molecular formula C16H20ClFN4O3 and a molecular weight of 370.81 g/mol. Its IUPAC name is methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
PubChem CID168853517
Molecular FormulaC16H20ClFN4O3
Molecular Weight370.81 g/mol
Exact Mass370.12
IUPAC Namemethyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(CCF)c3n2)CC1
InChIInChI=1S/C16H20ClFN4O3/c1-24-15(23)16(25-2)5-3-10(4-6-16)13-20-12(17)11-9-19-22(8-7-18)14(11)21-13/h9-10H,3-8H2,1-2H3
InChIKeyRTNFWYCIABQJCC-UHFFFAOYSA-N
XLogP2.66
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate 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-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (CID 168853517) is methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(CCF)c3n2)CC1.
What is the InChIKey of methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The InChIKey is RTNFWYCIABQJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O3/c1-24-15(23)16(25-2)5-3-10(4-6-16)13-20-12(17)11-9-19-22(8-7-18)14(11)21-13/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 370.81 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-1-(2-fluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 168853517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).