methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate

C16H16ClN5O3 — CID 146328017

IUPACmethyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate
SMILESCOC(=O)C(C)(c1ccccc1OC)n1ncc2c(Cl)nc(N)nc21
InChIInChI=1S/C16H16ClN5O3/c1-16(14(23)25-3,10-6-4-5-7-11(10)24-2)22-13-9(8-19-22)12(17)20-15(18)21-13/h4-8H,1-3H3,(H2,18,20,21)
InChIKeyRDUPWKFLLQAADB-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.01
Rot. Bonds4

About methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate

methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate (PubChem CID 146328017) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate
PubChem CID146328017
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Namemethyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate
SMILESCOC(=O)C(C)(c1ccccc1OC)n1ncc2c(Cl)nc(N)nc21
InChIInChI=1S/C16H16ClN5O3/c1-16(14(23)25-3,10-6-4-5-7-11(10)24-2)22-13-9(8-19-22)12(17)20-15(18)21-13/h4-8H,1-3H3,(H2,18,20,21)
InChIKeyRDUPWKFLLQAADB-UHFFFAOYSA-N
XLogP2.01
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate
CID 146327726
ethyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methylphenyl)propanoate
CID 146328159
methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate
CID 146327768
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide
CID 155757734
methyl 2-hydrazinyl-2-(2-methoxyphenyl)propanoate
CID 146328018
4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 87521221
2,2-bis(2-methoxyphenyl)propanediamide
CID 118221758
methyl 2-anilino-2-(2-methoxyphenyl)propanoate
CID 60990815
ethyl 4-chloro-8-methoxyquinazoline-2-carboxylate
CID 87073372
4-chloro-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-6-amine
CID 58316679
3-(2-methoxyphenyl)-3-(methylamino)butanamide
CID 65236411
1-(2,6-dimethoxyphenyl)-1-(2-methoxyphenyl)ethanol
CID 116809641

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate (CID 146328017) is methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate is COC(=O)C(C)(c1ccccc1OC)n1ncc2c(Cl)nc(N)nc21.
What is the InChIKey of methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate?
The InChIKey is RDUPWKFLLQAADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-16(14(23)25-3,10-6-4-5-7-11(10)24-2)22-13-9(8-19-22)12(17)20-15(18)21-13/h4-8H,1-3H3,(H2,18,20,21).
What are the key properties of methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate?
methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate has a molecular weight of 361.79 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 146328017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).