7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine

C14H13N7S — CID 118714649

IUPAC7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine
SMILESc1ccc(N2C[C@@H]3C[C@H]2CN3c2ncnc3nsnc23)nc1
InChIInChI=1S/C14H13N7S/c1-2-4-15-11(3-1)20-6-10-5-9(20)7-21(10)14-12-13(16-8-17-14)19-22-18-12/h1-4,8-10H,5-7H2/t9-,10-/m0/s1
InChIKeyPFURINMESBECQU-UWVGGRQHSA-N
MW311.37 g/mol
LogP1.34
Rot. Bonds2

About 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine

7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine (PubChem CID 118714649) has the molecular formula C14H13N7S and a molecular weight of 311.37 g/mol. Its IUPAC name is 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine
PubChem CID118714649
Molecular FormulaC14H13N7S
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine
SMILESc1ccc(N2C[C@@H]3C[C@H]2CN3c2ncnc3nsnc23)nc1
InChIInChI=1S/C14H13N7S/c1-2-4-15-11(3-1)20-6-10-5-9(20)7-21(10)14-12-13(16-8-17-14)19-22-18-12/h1-4,8-10H,5-7H2/t9-,10-/m0/s1
InChIKeyPFURINMESBECQU-UWVGGRQHSA-N
XLogP1.34
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine?
The IUPAC name of 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine (CID 118714649) is 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine.
What is the SMILES notation for 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine?
The canonical SMILES for 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine is c1ccc(N2C[C@@H]3C[C@H]2CN3c2ncnc3nsnc23)nc1.
What is the InChIKey of 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine?
The InChIKey is PFURINMESBECQU-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H13N7S/c1-2-4-15-11(3-1)20-6-10-5-9(20)7-21(10)14-12-13(16-8-17-14)19-22-18-12/h1-4,8-10H,5-7H2/t9-,10-/m0/s1.
What are the key properties of 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine?
7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine has a molecular weight of 311.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-d]pyrimidine is sourced from PubChem (CID 118714649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).