N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine

C15H21F2N11 — CID 121395525

IUPACN-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCn1nnnc1Cn1nnc2c(N3CCC(F)(F)C3)nc(NC(C)(C)C)nc21
InChIInChI=1S/C15H21F2N11/c1-14(2,3)20-13-18-11(27-6-5-15(16,17)8-27)10-12(19-13)28(24-22-10)7-9-21-23-25-26(9)4/h5-8H2,1-4H3,(H,18,19,20)
InChIKeyPNAWDYQFQFLQMJ-UHFFFAOYSA-N
MW393.41 g/mol
LogP0.85
Rot. Bonds4

About N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine

N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 121395525) has the molecular formula C15H21F2N11 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID121395525
Molecular FormulaC15H21F2N11
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC NameN-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCn1nnnc1Cn1nnc2c(N3CCC(F)(F)C3)nc(NC(C)(C)C)nc21
InChIInChI=1S/C15H21F2N11/c1-14(2,3)20-13-18-11(27-6-5-15(16,17)8-27)10-12(19-13)28(24-22-10)7-9-21-23-25-26(9)4/h5-8H2,1-4H3,(H,18,19,20)
InChIKeyPNAWDYQFQFLQMJ-UHFFFAOYSA-N
XLogP0.85
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine with MolForge

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Related Compounds

US9593123, Example 26
CID 117941906
US9593123, Example 5
CID 117941993
2-Tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
CID 86764378
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine
CID 86765029
N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purin-2-amine
CID 117687298
2-Tert-butyl-9-[(1-cyclopropyltetrazol-5-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine
CID 117687305
6-(3,3-Difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-9-[(1-methyltetrazol-5-yl)methyl]purine
CID 117687414
US9593123, Example 76
CID 117941599
US9593123, Example 73
CID 117941979
US9593123, Example 65
CID 117951571
US9593123, Example 29
CID 117941653
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71558205

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine (CID 121395525) is N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine is Cn1nnnc1Cn1nnc2c(N3CCC(F)(F)C3)nc(NC(C)(C)C)nc21.
What is the InChIKey of N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is PNAWDYQFQFLQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N11/c1-14(2,3)20-13-18-11(27-6-5-15(16,17)8-27)10-12(19-13)28(24-22-10)7-9-21-23-25-26(9)4/h5-8H2,1-4H3,(H,18,19,20).
What are the key properties of N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 393.41 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 121395525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).