N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine

C18H19FN4O2S — CID 118062929

IUPACN-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2[nH]c3c(c12)CS(=O)CC3
InChIInChI=1S/C18H19FN4O2S/c1-10(2)25-15-7-11(19)3-4-14(15)23-18-16-12-8-26(24)6-5-13(12)22-17(16)20-9-21-18/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,20,21,22,23)
InChIKeyXDZBGQKVLGVXSZ-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.43
Rot. Bonds4

About N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine

N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine (PubChem CID 118062929) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
PubChem CID118062929
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC NameN-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2[nH]c3c(c12)CS(=O)CC3
InChIInChI=1S/C18H19FN4O2S/c1-10(2)25-15-7-11(19)3-4-14(15)23-18-16-12-8-26(24)6-5-13(12)22-17(16)20-9-21-18/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,20,21,22,23)
InChIKeyXDZBGQKVLGVXSZ-UHFFFAOYSA-N
XLogP3.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine with MolForge

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Related Compounds

N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
CID 90014723
N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine
CID 123754672
4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 90015656
N-(4-fluoro-2-propan-2-yloxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 68792044
(6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062477
2,6-diazaspiro[3.3]heptan-2-yl-[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methanone
CID 135390355
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91456067
4-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413374
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide
CID 137352519
4-N-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluorophenyl]-5-methylquinazoline-4,7-diamine
CID 134269464
N-(4-fluoro-2-propan-2-yloxyphenyl)-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 137351485

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine?
The IUPAC name of N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine (CID 118062929) is N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine.
What is the SMILES notation for N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine?
The canonical SMILES for N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine is CC(C)Oc1cc(F)ccc1Nc1ncnc2[nH]c3c(c12)CS(=O)CC3.
What is the InChIKey of N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine?
The InChIKey is XDZBGQKVLGVXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-10(2)25-15-7-11(19)3-4-14(15)23-18-16-12-8-26(24)6-5-13(12)22-17(16)20-9-21-18/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine?
N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine has a molecular weight of 374.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine is sourced from PubChem (CID 118062929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).