5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

C17H22F2N10 — CID 71576109

IUPAC5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3nnnn3C3CC3)nc2n1
InChIInChI=1S/C17H22F2N10/c1-16(2,3)15-20-13-12(14(21-15)27-7-6-17(18,19)9-27)23-28(24-13)8-11-22-25-26-29(11)10-4-5-10/h10H,4-9H2,1-3H3
InChIKeyQTMULOFXQVEQOZ-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.73
Rot. Bonds4

About 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 71576109) has the molecular formula C17H22F2N10 and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID71576109
Molecular FormulaC17H22F2N10
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3nnnn3C3CC3)nc2n1
InChIInChI=1S/C17H22F2N10/c1-16(2,3)15-20-13-12(14(21-15)27-7-6-17(18,19)9-27)23-28(24-13)8-11-22-25-26-29(11)10-4-5-10/h10H,4-9H2,1-3H3
InChIKeyQTMULOFXQVEQOZ-UHFFFAOYSA-N
XLogP1.73
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (CID 71576109) is 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3nnnn3C3CC3)nc2n1.
What is the InChIKey of 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is QTMULOFXQVEQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N10/c1-16(2,3)15-20-13-12(14(21-15)27-7-6-17(18,19)9-27)23-28(24-13)8-11-22-25-26-29(11)10-4-5-10/h10H,4-9H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 404.43 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71576109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).