4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H21N5S — CID 123744824

IUPAC4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cc(-c2nc(N3CC4CC3CN4)c3c4c(sc3n2)CCCC4)ccn1
InChIInChI=1S/C20H21N5S/c1-2-4-16-15(3-1)17-19(25-11-13-9-14(25)10-22-13)23-18(24-20(17)26-16)12-5-7-21-8-6-12/h5-8,13-14,22H,1-4,9-11H2
InChIKeyDVVLDQCXKWTHGM-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.18
Rot. Bonds2

About 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 123744824) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID123744824
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC Name4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cc(-c2nc(N3CC4CC3CN4)c3c4c(sc3n2)CCCC4)ccn1
InChIInChI=1S/C20H21N5S/c1-2-4-16-15(3-1)17-19(25-11-13-9-14(25)10-22-13)23-18(24-20(17)26-16)12-5-7-21-8-6-12/h5-8,13-14,22H,1-4,9-11H2
InChIKeyDVVLDQCXKWTHGM-UHFFFAOYSA-N
XLogP3.18
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 155807821
1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azetidin-3-ol
CID 133289602
(2R)-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 122051892
cyclopropyl-[4-(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1434935
N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 71576122
2-pyridin-3-yl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 16583393
1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 17420312
(2S,5R)-2,5-dimethyl-4-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 100665251
(1S,4S)-2-(4-phenyl-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride
CID 118450675
3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 133497862
4-(2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-2-carboxamide
CID 42933931
4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline
CID 155807823

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 123744824) is 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1cc(-c2nc(N3CC4CC3CN4)c3c4c(sc3n2)CCCC4)ccn1.
What is the InChIKey of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DVVLDQCXKWTHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S/c1-2-4-16-15(3-1)17-19(25-11-13-9-14(25)10-22-13)23-18(24-20(17)26-16)12-5-7-21-8-6-12/h5-8,13-14,22H,1-4,9-11H2.
What are the key properties of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 363.49 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 123744824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).