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

C18H21N7OS — CID 71666867

IUPACN-(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
SMILESCc1ccnc(Nc2nc3c(s2)CCN(C2CCOCC2)c2[nH]ncc2-3)n1
InChIInChI=1S/C18H21N7OS/c1-11-2-6-19-17(21-11)23-18-22-15-13-10-20-24-16(13)25(7-3-14(15)27-18)12-4-8-26-9-5-12/h2,6,10,12H,3-5,7-9H2,1H3,(H,20,24)(H,19,21,22,23)
InChIKeyFYTLFCYNBOUIFH-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.92
Rot. Bonds3

About 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

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 (PubChem CID 71666867) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID71666867
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC NameN-(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
SMILESCc1ccnc(Nc2nc3c(s2)CCN(C2CCOCC2)c2[nH]ncc2-3)n1
InChIInChI=1S/C18H21N7OS/c1-11-2-6-19-17(21-11)23-18-22-15-13-10-20-24-16(13)25(7-3-14(15)27-18)12-4-8-26-9-5-12/h2,6,10,12H,3-5,7-9H2,1H3,(H,20,24)(H,19,21,22,23)
InChIKeyFYTLFCYNBOUIFH-UHFFFAOYSA-N
XLogP2.92
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56646743
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
(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
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)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
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
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-[[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)-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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccnc(Nc2nc3c(s2)CCN(C2CCOCC2)c2[nH]ncc2-3)n1.
What is the InChIKey of 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?
The InChIKey is FYTLFCYNBOUIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-11-2-6-19-17(21-11)23-18-22-15-13-10-20-24-16(13)25(7-3-14(15)27-18)12-4-8-26-9-5-12/h2,6,10,12H,3-5,7-9H2,1H3,(H,20,24)(H,19,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 383.48 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71666867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).