methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

C16H15ClFN5O2 — CID 133431118

IUPACmethyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N(C)Cc3ccc(Cl)c(F)c3)ncnc21
InChIInChI=1S/C16H15ClFN5O2/c1-22(7-10-3-4-12(17)13(18)5-10)15-11-6-21-23(8-14(24)25-2)16(11)20-9-19-15/h3-6,9H,7-8H2,1-2H3
InChIKeyULDPEVAKALYHIG-UHFFFAOYSA-N
MW363.78 g/mol
LogP2.43
Rot. Bonds5

About methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (PubChem CID 133431118) has the molecular formula C16H15ClFN5O2 and a molecular weight of 363.78 g/mol. Its IUPAC name is methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
PubChem CID133431118
Molecular FormulaC16H15ClFN5O2
Molecular Weight363.78 g/mol
Exact Mass363.09
IUPAC Namemethyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N(C)Cc3ccc(Cl)c(F)c3)ncnc21
InChIInChI=1S/C16H15ClFN5O2/c1-22(7-10-3-4-12(17)13(18)5-10)15-11-6-21-23(8-14(24)25-2)16(11)20-9-19-15/h3-6,9H,7-8H2,1-2H3
InChIKeyULDPEVAKALYHIG-UHFFFAOYSA-N
XLogP2.43
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 86964216
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133431087
methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133308021
methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 107878500
methyl 2-[4-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 95775292
methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133362047
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine
CID 133431082
methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133362703
1-(4-chloro-3-fluorophenyl)-N-methoxy-N-methylmethanamine
CID 131177038
methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
CID 107885982
2-[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]ethanol
CID 86774097
N-[(3,4-dichlorophenyl)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 9195393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (CID 133431118) is methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(N(C)Cc3ccc(Cl)c(F)c3)ncnc21.
What is the InChIKey of methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The InChIKey is ULDPEVAKALYHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O2/c1-22(7-10-3-4-12(17)13(18)5-10)15-11-6-21-23(8-14(24)25-2)16(11)20-9-19-15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate has a molecular weight of 363.78 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 133431118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).