9-[(3-cyclopropyl-1,2-oxazol-5-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

C19H17FN8OS — CID 71668176

IUPAC9-[(3-cyclopropyl-1,2-oxazol-5-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
SMILESFc1cnc(Nc2nc3c(s2)CCN(Cc2cc(C4CC4)no2)c2[nH]ncc2-3)nc1
InChIInChI=1S/C19H17FN8OS/c20-11-6-21-18(22-7-11)25-19-24-16-13-8-23-26-17(13)28(4-3-15(16)30-19)9-12-5-14(27-29-12)10-1-2-10/h5-8,10H,1-4,9H2,(H,23,26)(H,21,22,24,25)
InChIKeyKVFIUEFFMZPXJA-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.63
Rot. Bonds5

About 9-[(3-cyclopropyl-1,2-oxazol-5-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

9-[(3-cyclopropyl-1,2-oxazol-5-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 (PubChem CID 71668176) has the molecular formula C19H17FN8OS and a molecular weight of 424.47 g/mol. Its IUPAC name is 9-[(3-cyclopropyl-1,2-oxazol-5-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.

Molecular Properties

Compound Name9-[(3-cyclopropyl-1,2-oxazol-5-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
PubChem CID71668176
Molecular FormulaC19H17FN8OS
Molecular Weight424.47 g/mol
Exact Mass424.12
IUPAC Name9-[(3-cyclopropyl-1,2-oxazol-5-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
SMILESFc1cnc(Nc2nc3c(s2)CCN(Cc2cc(C4CC4)no2)c2[nH]ncc2-3)nc1
InChIInChI=1S/C19H17FN8OS/c20-11-6-21-18(22-7-11)25-19-24-16-13-8-23-26-17(13)28(4-3-15(16)30-19)9-12-5-14(27-29-12)10-1-2-10/h5-8,10H,1-4,9H2,(H,23,26)(H,21,22,24,25)
InChIKeyKVFIUEFFMZPXJA-UHFFFAOYSA-N
XLogP3.63
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-cyclopropyl-1,2-oxazol-5-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?
The IUPAC name of 9-[(3-cyclopropyl-1,2-oxazol-5-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 71668176) is 9-[(3-cyclopropyl-1,2-oxazol-5-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.
What is the SMILES notation for 9-[(3-cyclopropyl-1,2-oxazol-5-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?
The canonical SMILES for 9-[(3-cyclopropyl-1,2-oxazol-5-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 is Fc1cnc(Nc2nc3c(s2)CCN(Cc2cc(C4CC4)no2)c2[nH]ncc2-3)nc1.
What is the InChIKey of 9-[(3-cyclopropyl-1,2-oxazol-5-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?
The InChIKey is KVFIUEFFMZPXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN8OS/c20-11-6-21-18(22-7-11)25-19-24-16-13-8-23-26-17(13)28(4-3-15(16)30-19)9-12-5-14(27-29-12)10-1-2-10/h5-8,10H,1-4,9H2,(H,23,26)(H,21,22,24,25).
What are the key properties of 9-[(3-cyclopropyl-1,2-oxazol-5-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?
9-[(3-cyclopropyl-1,2-oxazol-5-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 has a molecular weight of 424.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-cyclopropyl-1,2-oxazol-5-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 is sourced from PubChem (CID 71668176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).