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

C14H19N5O2S — CID 119035225

IUPACmethyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCSCCC3C)ncnc21
InChIInChI=1S/C14H19N5O2S/c1-10-3-5-22-6-4-18(10)13-11-7-17-19(8-12(20)21-2)14(11)16-9-15-13/h7,9-10H,3-6,8H2,1-2H3
InChIKeyLFGYHNQISOBGAQ-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.33
Rot. Bonds3

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

methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate (PubChem CID 119035225) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate
PubChem CID119035225
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Namemethyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCSCCC3C)ncnc21
InChIInChI=1S/C14H19N5O2S/c1-10-3-5-22-6-4-18(10)13-11-7-17-19(8-12(20)21-2)14(11)16-9-15-13/h7,9-10H,3-6,8H2,1-2H3
InChIKeyLFGYHNQISOBGAQ-UHFFFAOYSA-N
XLogP1.33
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 96542169
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-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 97250179
methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 86966526
methyl 2-[4-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133324373
methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133362047
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86777702
N-(3,5-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196598
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
N-cycloheptyl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196299
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-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate (CID 119035225) is methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(N3CCSCCC3C)ncnc21.
What is the InChIKey of methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The InChIKey is LFGYHNQISOBGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-10-3-5-22-6-4-18(10)13-11-7-17-19(8-12(20)21-2)14(11)16-9-15-13/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate has a molecular weight of 321.41 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 119035225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).