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

C18H23FN8 — CID 85468856

IUPAC6-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
SMILESCc1nnc(Cn2ncc3c(N4CC=C(F)C4)nc(C(C)(C)C)nc32)n1C
InChIInChI=1S/C18H23FN8/c1-11-23-24-14(25(11)5)10-27-16-13(8-20-27)15(26-7-6-12(19)9-26)21-17(22-16)18(2,3)4/h6,8H,7,9-10H2,1-5H3
InChIKeyMMQYDHUHZHIMHQ-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.28
Rot. Bonds3

About 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

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 (PubChem CID 85468856) has the molecular formula C18H23FN8 and a molecular weight of 370.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID85468856
Molecular FormulaC18H23FN8
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name6-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
SMILESCc1nnc(Cn2ncc3c(N4CC=C(F)C4)nc(C(C)(C)C)nc32)n1C
InChIInChI=1S/C18H23FN8/c1-11-23-24-14(25(11)5)10-27-16-13(8-20-27)15(26-7-6-12(19)9-26)21-17(22-16)18(2,3)4/h6,8H,7,9-10H2,1-5H3
InChIKeyMMQYDHUHZHIMHQ-UHFFFAOYSA-N
XLogP2.28
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(Cn2ncc3c(N4CC=C(F)C4)nc(C(C)(C)C)nc32)n1C.
What is the InChIKey of 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?
The InChIKey is MMQYDHUHZHIMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN8/c1-11-23-24-14(25(11)5)10-27-16-13(8-20-27)15(26-7-6-12(19)9-26)21-17(22-16)18(2,3)4/h6,8H,7,9-10H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 370.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85468856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).