cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C17H20N6OS — CID 135248233

IUPACcyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1C2CCC1CN(c1ccnc(Nc3cnsc3)n1)C2
InChIInChI=1S/C17H20N6OS/c24-16(11-1-2-11)23-13-3-4-14(23)9-22(8-13)15-5-6-18-17(21-15)20-12-7-19-25-10-12/h5-7,10-11,13-14H,1-4,8-9H2,(H,18,20,21)
InChIKeyWYIJQOWAMUZNPW-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.27
Rot. Bonds4

About cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 135248233) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID135248233
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Namecyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1C2CCC1CN(c1ccnc(Nc3cnsc3)n1)C2
InChIInChI=1S/C17H20N6OS/c24-16(11-1-2-11)23-13-3-4-14(23)9-22(8-13)15-5-6-18-17(21-15)20-12-7-19-25-10-12/h5-7,10-11,13-14H,1-4,8-9H2,(H,18,20,21)
InChIKeyWYIJQOWAMUZNPW-UHFFFAOYSA-N
XLogP2.27
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729
5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
CID 118878303
5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
CID 118878343
cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878199
[(1R,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878266
(2,2-difluorocyclopropyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;ethane
CID 162429123
(1-fluorocyclopropyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878271
[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 162426367
(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155542578
1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878354
[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 162426366
[(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone
CID 129167931

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 135248233) is cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(C1CC1)N1C2CCC1CN(c1ccnc(Nc3cnsc3)n1)C2.
What is the InChIKey of cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is WYIJQOWAMUZNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c24-16(11-1-2-11)23-13-3-4-14(23)9-22(8-13)15-5-6-18-17(21-15)20-12-7-19-25-10-12/h5-7,10-11,13-14H,1-4,8-9H2,(H,18,20,21).
What are the key properties of cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 356.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 135248233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).