6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine

C16H21F2N9 — CID 85468798

IUPAC6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCn1nnnc1Cn1ncc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H21F2N9/c1-15(2,3)14-20-12(26-6-5-16(17,18)9-26)10-7-19-27(13(10)21-14)8-11-22-23-24-25(11)4/h7H,5-6,8-9H2,1-4H3
InChIKeyHXKKICPARJOEFG-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.54
Rot. Bonds3

About 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine

6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 85468798) has the molecular formula C16H21F2N9 and a molecular weight of 377.40 g/mol. Its IUPAC name is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine
PubChem CID85468798
Molecular FormulaC16H21F2N9
Molecular Weight377.40 g/mol
Exact Mass377.19
IUPAC Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCn1nnnc1Cn1ncc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H21F2N9/c1-15(2,3)14-20-12(26-6-5-16(17,18)9-26)10-7-19-27(13(10)21-14)8-11-22-23-24-25(11)4/h7H,5-6,8-9H2,1-4H3
InChIKeyHXKKICPARJOEFG-UHFFFAOYSA-N
XLogP1.54
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-Ethyl-8-methyl-2-(2-(1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl)ethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 72705092
8-Ethyl-5-Methyl-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)ethyl]-[1,2,4]triazolo[1,5-C]pyrimidine
CID 72705844
5,8-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-vinyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 90018218
5,8-dimethyl-2-[2-[2-methyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 90017370
4-(3,3-Dimethylpyrrolidin-1-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine
CID 71225643
6-tert-Butyl-4-(3,3-difluoro-pyrrolidin-1-yl)-1-(4-methyl-furazan-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468735
6-tert-Butyl-1-(1-cyclopropyl-1H-tetrazol-5-ylmethyl)-4-(3,3-difluoro-pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468854
2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165414956
2-[2-(2-Cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165415038
5,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165415044
8-Bromo-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165415148
5-Methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165415159

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine (CID 85468798) is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine is Cn1nnnc1Cn1ncc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is HXKKICPARJOEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N9/c1-15(2,3)14-20-12(26-6-5-16(17,18)9-26)10-7-19-27(13(10)21-14)8-11-22-23-24-25(11)4/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine?
6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 377.40 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(1-methyltetrazol-5-yl)methyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 85468798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).