4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine

C16H22N4 — CID 138380505

IUPAC4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc3cc[nH]c23)C1
InChIInChI=1S/C16H22N4/c1-15(2)6-11-7-16(3,8-15)9-20(11)14-13-12(4-5-17-13)18-10-19-14/h4-5,10-11,17H,6-9H2,1-3H3/t11-,16-/m1/s1
InChIKeyKYHJJEFJOJCKQC-BDJLRTHQSA-N
MW270.38 g/mol
LogP3.36
Rot. Bonds1

About 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine

4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 138380505) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine
PubChem CID138380505
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc3cc[nH]c23)C1
InChIInChI=1S/C16H22N4/c1-15(2)6-11-7-16(3,8-15)9-20(11)14-13-12(4-5-17-13)18-10-19-14/h4-5,10-11,17H,6-9H2,1-3H3/t11-,16-/m1/s1
InChIKeyKYHJJEFJOJCKQC-BDJLRTHQSA-N
XLogP3.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine (CID 138380505) is 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine is CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc3cc[nH]c23)C1.
What is the InChIKey of 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is KYHJJEFJOJCKQC-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H22N4/c1-15(2)6-11-7-16(3,8-15)9-20(11)14-13-12(4-5-17-13)18-10-19-14/h4-5,10-11,17H,6-9H2,1-3H3/t11-,16-/m1/s1.
What are the key properties of 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine?
4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 270.38 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 138380505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).