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

C18H19F2N7OS — CID 71666574

IUPAC9-[(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
SMILESCOc1ccnc(Nc2nc3c(s2)CCN(CC2CC(F)(F)C2)c2[nH]ncc2-3)n1
InChIInChI=1S/C18H19F2N7OS/c1-28-13-2-4-21-16(23-13)25-17-24-14-11-8-22-26-15(11)27(5-3-12(14)29-17)9-10-6-18(19,20)7-10/h2,4,8,10H,3,5-7,9H2,1H3,(H,22,26)(H,21,23,24,25)
InChIKeyXORIPKHAZPBQQV-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.48
Rot. Bonds5

About 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

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 (PubChem CID 71666574) has the molecular formula C18H19F2N7OS and a molecular weight of 419.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID71666574
Molecular FormulaC18H19F2N7OS
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name9-[(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
SMILESCOc1ccnc(Nc2nc3c(s2)CCN(CC2CC(F)(F)C2)c2[nH]ncc2-3)n1
InChIInChI=1S/C18H19F2N7OS/c1-28-13-2-4-21-16(23-13)25-17-24-14-11-8-22-26-15(11)27(5-3-12(14)29-17)9-10-6-18(19,20)7-10/h2,4,8,10H,3,5-7,9H2,1H3,(H,22,26)(H,21,23,24,25)
InChIKeyXORIPKHAZPBQQV-UHFFFAOYSA-N
XLogP3.48
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-[(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
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
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-(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
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-(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-(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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccnc(Nc2nc3c(s2)CCN(CC2CC(F)(F)C2)c2[nH]ncc2-3)n1.
What is the InChIKey of 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?
The InChIKey is XORIPKHAZPBQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7OS/c1-28-13-2-4-21-16(23-13)25-17-24-14-11-8-22-26-15(11)27(5-3-12(14)29-17)9-10-6-18(19,20)7-10/h2,4,8,10H,3,5-7,9H2,1H3,(H,22,26)(H,21,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 419.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71666574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).