2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C16H21N5OS — CID 121413567

IUPAC2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC1(C)C(NC(=O)c2cc3cnc(N)nc3s2)C2CCN1CC2
InChIInChI=1S/C16H21N5OS/c1-16(2)12(9-3-5-21(16)6-4-9)19-13(22)11-7-10-8-18-15(17)20-14(10)23-11/h7-9,12H,3-6H2,1-2H3,(H,19,22)(H2,17,18,20)
InChIKeyYKZWPQPBOKGKQK-UHFFFAOYSA-N
MW331.45 g/mol
LogP1.88
Rot. Bonds2

About 2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 121413567) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID121413567
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC1(C)C(NC(=O)c2cc3cnc(N)nc3s2)C2CCN1CC2
InChIInChI=1S/C16H21N5OS/c1-16(2)12(9-3-5-21(16)6-4-9)19-13(22)11-7-10-8-18-15(17)20-14(10)23-11/h7-9,12H,3-6H2,1-2H3,(H,19,22)(H2,17,18,20)
InChIKeyYKZWPQPBOKGKQK-UHFFFAOYSA-N
XLogP1.88
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 121413567) is 2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide is CC1(C)C(NC(=O)c2cc3cnc(N)nc3s2)C2CCN1CC2.
What is the InChIKey of 2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YKZWPQPBOKGKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-16(2)12(9-3-5-21(16)6-4-9)19-13(22)11-7-10-8-18-15(17)20-14(10)23-11/h7-9,12H,3-6H2,1-2H3,(H,19,22)(H2,17,18,20).
What are the key properties of 2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 331.45 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 121413567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).