methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

C18H27N5O2 — CID 96542169

IUPACmethyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCCC[C@H]3CCC(C)C)ncnc21
InChIInChI=1S/C18H27N5O2/c1-13(2)7-8-14-6-4-5-9-22(14)17-15-10-21-23(11-16(24)25-3)18(15)20-12-19-17/h10,12-14H,4-9,11H2,1-3H3/t14-/m0/s1
InChIKeyCCOKAYXVZYGYPU-AWEZNQCLSA-N
MW345.45 g/mol
LogP2.79
Rot. Bonds6

About methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (PubChem CID 96542169) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
PubChem CID96542169
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Namemethyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCCC[C@H]3CCC(C)C)ncnc21
InChIInChI=1S/C18H27N5O2/c1-13(2)7-8-14-6-4-5-9-22(14)17-15-10-21-23(11-16(24)25-3)18(15)20-12-19-17/h10,12-14H,4-9,11H2,1-3H3/t14-/m0/s1
InChIKeyCCOKAYXVZYGYPU-AWEZNQCLSA-N
XLogP2.79
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[(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
methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 119035225
4-[2-(3-methylbutyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 133376968
4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 80671765
N-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196614
methyl 2-[4-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133324373
N-methyl-1-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]methanamine
CID 55138849
4-[2-(methoxymethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 146092252
N-cycloheptyl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196299
3-bromo-1-methyl-4-[2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 71851221
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-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (CID 96542169) is methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(N3CCCC[C@H]3CCC(C)C)ncnc21.
What is the InChIKey of methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The InChIKey is CCOKAYXVZYGYPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13(2)7-8-14-6-4-5-9-22(14)17-15-10-21-23(11-16(24)25-3)18(15)20-12-19-17/h10,12-14H,4-9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate has a molecular weight of 345.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 96542169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).