6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine

C17H21FN8 — CID 85468858

IUPAC6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCn1nncc1Cn1ncc2c(N3CC=C(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C17H21FN8/c1-17(2,3)16-21-14(25-6-5-11(18)9-25)13-8-20-26(15(13)22-16)10-12-7-19-23-24(12)4/h5,7-8H,6,9-10H2,1-4H3
InChIKeyXDZBBZVCIQZDOI-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.97
Rot. Bonds3

About 6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine

6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 85468858) has the molecular formula C17H21FN8 and a molecular weight of 356.41 g/mol. Its IUPAC name is 6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine
PubChem CID85468858
Molecular FormulaC17H21FN8
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Name6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCn1nncc1Cn1ncc2c(N3CC=C(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C17H21FN8/c1-17(2,3)16-21-14(25-6-5-11(18)9-25)13-8-20-26(15(13)22-16)10-12-7-19-23-24(12)4/h5,7-8H,6,9-10H2,1-4H3
InChIKeyXDZBBZVCIQZDOI-UHFFFAOYSA-N
XLogP1.97
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,8-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-propenyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 90024951
N6-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-1-methyl-N4-(1-methyl-1H-imidazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 45275363
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-4-(3,3-difluoro-pyrrolidin-1-yl)-1-(1-methyl-1H-tetrazol-5-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468798
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
5,8-Dimethyl-2-[2-(2-methyl-5-pyrazol-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 165415248
5,8-dimethyl-2-[2-[2-methyl-5-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 165415313
5-Cyclopropyl-3-[(1-propan-2-ylpyrazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 70695149
6-tert-Butyl-4-(3,3-difluoro-pyrrolidin-1-yl)-1-(4,5-dimethyl-4H-[1,2,4]triazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468855
6-Tert-butyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-fluoro-2,5-dihydropyrrol-1-yl)pyrazolo[5,4-d]pyrimidine
CID 85468856
6-tert-Butyl-4-(3,3-difluoro-pyrrolidin-1-yl)-1-(3-methyl-3H-[1,2,3]triazol-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468857
(3S)-1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethyl-3-pyrrolidinamine
CID 56900331

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine (CID 85468858) is 6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine is Cn1nncc1Cn1ncc2c(N3CC=C(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is XDZBBZVCIQZDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN8/c1-17(2,3)16-21-14(25-6-5-11(18)9-25)13-8-20-26(15(13)22-16)10-12-7-19-23-24(12)4/h5,7-8H,6,9-10H2,1-4H3.
What are the key properties of 6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine?
6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 356.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 85468858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).