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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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).