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

C17H22F2N10 — CID 71576109

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 Name: 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
• PubChem CID: 71576109
• Molecular Formula: C17H22F2N10
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.20
• IUPAC Name: 5-tert-butyl-2-[(1-cyclopropyltetrazol-5-yl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
• SMILES: CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3nnnn3C3CC3)nc2n1
• InChI: 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
• InChIKey: QTMULOFXQVEQOZ-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 103.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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).