(9R)-9-methyl-N-(4-methylpyrimidin-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

C14H14N6OS — CID 56597579

IUPAC(9R)-9-methyl-N-(4-methylpyrimidin-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
SMILESCc1ccnc(Nc2nc3c(s2)CO[C@H](C)c2[nH]ncc2-3)n1
InChIInChI=1S/C14H14N6OS/c1-7-3-4-15-13(17-7)19-14-18-12-9-5-16-20-11(9)8(2)21-6-10(12)22-14/h3-5,8H,6H2,1-2H3,(H,16,20)(H,15,17,18,19)/t8-/m1/s1
InChIKeyZRGTTZBYTNKXGI-MRVPVSSYSA-N
MW314.37 g/mol
LogP2.97
Rot. Bonds2

About (9R)-9-methyl-N-(4-methylpyrimidin-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

(9R)-9-methyl-N-(4-methylpyrimidin-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 (PubChem CID 56597579) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is (9R)-9-methyl-N-(4-methylpyrimidin-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.

Molecular Properties

Compound Name(9R)-9-methyl-N-(4-methylpyrimidin-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
PubChem CID56597579
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC Name(9R)-9-methyl-N-(4-methylpyrimidin-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
SMILESCc1ccnc(Nc2nc3c(s2)CO[C@H](C)c2[nH]ncc2-3)n1
InChIInChI=1S/C14H14N6OS/c1-7-3-4-15-13(17-7)19-14-18-12-9-5-16-20-11(9)8(2)21-6-10(12)22-14/h3-5,8H,6H2,1-2H3,(H,16,20)(H,15,17,18,19)/t8-/m1/s1
InChIKeyZRGTTZBYTNKXGI-MRVPVSSYSA-N
XLogP2.97
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9R)-9-methyl-N-(4-methylpyrimidin-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 with MolForge

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Related Compounds

N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 56644071
N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56646743
N-(4-methylpyrimidin-2-yl)spiro[8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-9,1'-cyclopropane]-4-amine
CID 163708602
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-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
N-(4-methylpyrimidin-2-yl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 56599804
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
N-methyl-4-[2-[(4-methylpyrimidin-2-yl)amino]-1,3-thiazol-4-yl]-1H-pyrazole-5-carboxamide
CID 56644914
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
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
4,4-dimethyl-N-pyrimidin-2-yl-5,6-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 46836788

Frequently Asked Questions

What is the IUPAC name of (9R)-9-methyl-N-(4-methylpyrimidin-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?
The IUPAC name of (9R)-9-methyl-N-(4-methylpyrimidin-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 56597579) is (9R)-9-methyl-N-(4-methylpyrimidin-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.
What is the SMILES notation for (9R)-9-methyl-N-(4-methylpyrimidin-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?
The canonical SMILES for (9R)-9-methyl-N-(4-methylpyrimidin-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 is Cc1ccnc(Nc2nc3c(s2)CO[C@H](C)c2[nH]ncc2-3)n1.
What is the InChIKey of (9R)-9-methyl-N-(4-methylpyrimidin-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?
The InChIKey is ZRGTTZBYTNKXGI-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14N6OS/c1-7-3-4-15-13(17-7)19-14-18-12-9-5-16-20-11(9)8(2)21-6-10(12)22-14/h3-5,8H,6H2,1-2H3,(H,16,20)(H,15,17,18,19)/t8-/m1/s1.
What are the key properties of (9R)-9-methyl-N-(4-methylpyrimidin-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?
(9R)-9-methyl-N-(4-methylpyrimidin-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 has a molecular weight of 314.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-methyl-N-(4-methylpyrimidin-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 is sourced from PubChem (CID 56597579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).