4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine

C21H27N7 — CID 171997985

IUPAC4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine
SMILESCc1nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)c2ccncc2n1
InChIInChI=1S/C21H27N7/c1-13-23-18-11-22-8-7-17(18)20(24-13)28-14-5-6-15(28)10-16(9-14)27-12-19(25-26-27)21(2,3)4/h7-8,11-12,14-16H,5-6,9-10H2,1-4H3
InChIKeyPZBYHLQEMGUJDG-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.59
Rot. Bonds2

About 4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine

4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine (PubChem CID 171997985) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is 4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine
PubChem CID171997985
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC Name4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine
SMILESCc1nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)c2ccncc2n1
InChIInChI=1S/C21H27N7/c1-13-23-18-11-22-8-7-17(18)20(24-13)28-14-5-6-15(28)10-16(9-14)27-12-19(25-26-27)21(2,3)4/h7-8,11-12,14-16H,5-6,9-10H2,1-4H3
InChIKeyPZBYHLQEMGUJDG-UHFFFAOYSA-N
XLogP3.59
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine (CID 171997985) is 4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine is Cc1nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)c2ccncc2n1.
What is the InChIKey of 4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine?
The InChIKey is PZBYHLQEMGUJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c1-13-23-18-11-22-8-7-17(18)20(24-13)28-14-5-6-15(28)10-16(9-14)27-12-19(25-26-27)21(2,3)4/h7-8,11-12,14-16H,5-6,9-10H2,1-4H3.
What are the key properties of 4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine?
4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine has a molecular weight of 377.50 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 171997985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).