methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

C18H17Cl2N5O3 — CID 133362047

IUPACmethyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCC(Oc4ccc(Cl)c(Cl)c4)C3)ncnc21
InChIInChI=1S/C18H17Cl2N5O3/c1-27-16(26)9-25-18-13(7-23-25)17(21-10-22-18)24-5-4-12(8-24)28-11-2-3-14(19)15(20)6-11/h2-3,6-7,10,12H,4-5,8-9H2,1H3
InChIKeySLBHYFCYCFIEEV-UHFFFAOYSA-N
MW422.27 g/mol
LogP2.96
Rot. Bonds5

About methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (PubChem CID 133362047) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
PubChem CID133362047
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Namemethyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCC(Oc4ccc(Cl)c(Cl)c4)C3)ncnc21
InChIInChI=1S/C18H17Cl2N5O3/c1-27-16(26)9-25-18-13(7-23-25)17(21-10-22-18)24-5-4-12(8-24)28-11-2-3-14(19)15(20)6-11/h2-3,6-7,10,12H,4-5,8-9H2,1H3
InChIKeySLBHYFCYCFIEEV-UHFFFAOYSA-N
XLogP2.96
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Related Compounds

2-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
CID 133362039
methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 86966526
methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 119035225
N-(3,5-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196598
methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 97250179
methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 96542169
4-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 86808264
N-(4-chloro-2-methylphenyl)-2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196592
methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 97223934
4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 133362036
3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile
CID 56605422
N-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (CID 133362047) is methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(N3CCC(Oc4ccc(Cl)c(Cl)c4)C3)ncnc21.
What is the InChIKey of methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The InChIKey is SLBHYFCYCFIEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-27-16(26)9-25-18-13(7-23-25)17(21-10-22-18)24-5-4-12(8-24)28-11-2-3-14(19)15(20)6-11/h2-3,6-7,10,12H,4-5,8-9H2,1H3.
What are the key properties of methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate has a molecular weight of 422.27 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 133362047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).