N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C17H15FN8OS — CID 56603093

IUPACN-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCc1cc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)on1
InChIInChI=1S/C17H15FN8OS/c1-9-4-11(27-25-9)8-26-3-2-13-14(12-7-21-24-15(12)26)22-17(28-13)23-16-19-5-10(18)6-20-16/h4-7H,2-3,8H2,1H3,(H,21,24)(H,19,20,22,23)
InChIKeyCDTXSIXTLDZEJL-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.07
Rot. Bonds4

About N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 56603093) has the molecular formula C17H15FN8OS and a molecular weight of 398.43 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

Compound NameN-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID56603093
Molecular FormulaC17H15FN8OS
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCc1cc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)on1
InChIInChI=1S/C17H15FN8OS/c1-9-4-11(27-25-9)8-26-3-2-13-14(12-7-21-24-15(12)26)22-17(28-13)23-16-19-5-10(18)6-20-16/h4-7H,2-3,8H2,1H3,(H,21,24)(H,19,20,22,23)
InChIKeyCDTXSIXTLDZEJL-UHFFFAOYSA-N
XLogP3.07
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine with MolForge

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Related Compounds

9-ethyl-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56603036
N-(5-fluoropyrimidin-2-yl)-9-[(4-methyl-2-pyridinyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56603337
9-[(1-cyclopropylpyrazol-4-yl)methyl]-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71667005
9-ethyl-N-(5-fluoropyrimidin-2-yl)-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56643661
9-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71667715
N-(4-methylpyrimidin-2-yl)-9-(oxetan-3-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666863
N-(4-methylpyrimidin-2-yl)-9-(oxan-4-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666867
9-[(4-cyclopropyl-1-methylpyrrol-2-yl)methyl]-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71667576
9-[(3,3-difluorocyclobutyl)methyl]-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666574
9-[[1-(methoxymethyl)cyclopropyl]methyl]-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666573
N-(5-fluoropyrimidin-2-yl)-4,4-dimethyl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 56597308
9-(3,3-difluorocyclobutyl)-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666575

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 56603093) is N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.
What is the SMILES notation for N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The canonical SMILES for N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is Cc1cc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)on1.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The InChIKey is CDTXSIXTLDZEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN8OS/c1-9-4-11(27-25-9)8-26-3-2-13-14(12-7-21-24-15(12)26)22-17(28-13)23-16-19-5-10(18)6-20-16/h4-7H,2-3,8H2,1H3,(H,21,24)(H,19,20,22,23).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 398.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropyrimidin-2-yl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 56603093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).