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

C16H18FN7OS — CID 71666724

IUPACN-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCOC(C)CN1CCc2sc(Nc3ncc(F)cn3)nc2-c2cn[nH]c21
InChIInChI=1S/C16H18FN7OS/c1-9(25-2)8-24-4-3-12-13(11-7-20-23-14(11)24)21-16(26-12)22-15-18-5-10(17)6-19-15/h5-7,9H,3-4,8H2,1-2H3,(H,20,23)(H,18,19,21,22)
InChIKeyVBRBLGMHPZEICO-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.60
Rot. Bonds5

About N-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-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-(2-methoxypropyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 71666724) has the molecular formula C16H18FN7OS and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-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-(2-methoxypropyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID71666724
Molecular FormulaC16H18FN7OS
Molecular Weight375.43 g/mol
Exact Mass375.13
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCOC(C)CN1CCc2sc(Nc3ncc(F)cn3)nc2-c2cn[nH]c21
InChIInChI=1S/C16H18FN7OS/c1-9(25-2)8-24-4-3-12-13(11-7-20-23-14(11)24)21-16(26-12)22-15-18-5-10(17)6-19-15/h5-7,9H,3-4,8H2,1-2H3,(H,20,23)(H,18,19,21,22)
InChIKeyVBRBLGMHPZEICO-UHFFFAOYSA-N
XLogP2.60
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-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-(pyridin-2-ylmethyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56602969
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
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
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-[(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-[(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-[[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
2-[4-(methylamino)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-9-yl]ethanol
CID 158553470
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-[(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)-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-(2-methoxypropyl)-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-(2-methoxypropyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 71666724) is N-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-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-(2-methoxypropyl)-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-(2-methoxypropyl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is COC(C)CN1CCc2sc(Nc3ncc(F)cn3)nc2-c2cn[nH]c21.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-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 VBRBLGMHPZEICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7OS/c1-9(25-2)8-24-4-3-12-13(11-7-20-23-14(11)24)21-16(26-12)22-15-18-5-10(17)6-19-15/h5-7,9H,3-4,8H2,1-2H3,(H,20,23)(H,18,19,21,22).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-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-(2-methoxypropyl)-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 375.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropyrimidin-2-yl)-9-(2-methoxypropyl)-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 71666724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).