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

C13H10ClN5O3 — CID 133308021

IUPACmethyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(Oc3cccnc3Cl)ncnc21
InChIInChI=1S/C13H10ClN5O3/c1-21-10(20)6-19-12-8(5-18-19)13(17-7-16-12)22-9-3-2-4-15-11(9)14/h2-5,7H,6H2,1H3
InChIKeyVRQAVZARZMSNFQ-UHFFFAOYSA-N
MW319.71 g/mol
LogP1.84
Rot. Bonds4

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

methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (PubChem CID 133308021) has the molecular formula C13H10ClN5O3 and a molecular weight of 319.71 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
PubChem CID133308021
Molecular FormulaC13H10ClN5O3
Molecular Weight319.71 g/mol
Exact Mass319.05
IUPAC Namemethyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(Oc3cccnc3Cl)ncnc21
InChIInChI=1S/C13H10ClN5O3/c1-21-10(20)6-19-12-8(5-18-19)13(17-7-16-12)22-9-3-2-4-15-11(9)14/h2-5,7H,6H2,1H3
InChIKeyVRQAVZARZMSNFQ-UHFFFAOYSA-N
XLogP1.84
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(2,2-dimethyl-1-phenylpropyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133349842
methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133431118
methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 95785053
methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133362703
methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133387036
methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86964224
methyl 2-[4-[(2-methylimidazo[1,2-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 56794809
7-chloro-4-[(2-chloro-3-pyridinyl)oxy]quinazoline
CID 86972132
methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133438725
methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 86964216
methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86964265
methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133362047

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (CID 133308021) is methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(Oc3cccnc3Cl)ncnc21.
What is the InChIKey of methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The InChIKey is VRQAVZARZMSNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O3/c1-21-10(20)6-19-12-8(5-18-19)13(17-7-16-12)22-9-3-2-4-15-11(9)14/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate has a molecular weight of 319.71 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 133308021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).