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

C19H19FN8OS — CID 56603097

IUPACN-(5-fluoropyrimidin-2-yl)-9-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCC(C)c1cc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)no1
InChIInChI=1S/C19H19FN8OS/c1-10(2)14-5-12(27-29-14)9-28-4-3-15-16(13-8-23-26-17(13)28)24-19(30-15)25-18-21-6-11(20)7-22-18/h5-8,10H,3-4,9H2,1-2H3,(H,23,26)(H,21,22,24,25)
InChIKeyMGSCVTMOVOHCIR-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.88
Rot. Bonds5

About N-(5-fluoropyrimidin-2-yl)-9-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-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-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 56603097) has the molecular formula C19H19FN8OS and a molecular weight of 426.48 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-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-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID56603097
Molecular FormulaC19H19FN8OS
Molecular Weight426.48 g/mol
Exact Mass426.14
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCC(C)c1cc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)no1
InChIInChI=1S/C19H19FN8OS/c1-10(2)14-5-12(27-29-14)9-28-4-3-15-16(13-8-23-26-17(13)28)24-19(30-15)25-18-21-6-11(20)7-22-18/h5-8,10H,3-4,9H2,1-2H3,(H,23,26)(H,21,22,24,25)
InChIKeyMGSCVTMOVOHCIR-UHFFFAOYSA-N
XLogP3.88
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(5-fluoropyrimidin-2-yl)-9-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-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-[(5-propan-2-yl-1,2-oxazol-3-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 56603097) is N-(5-fluoropyrimidin-2-yl)-9-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-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-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-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-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is CC(C)c1cc(CN2CCc3sc(Nc4ncc(F)cn4)nc3-c3cn[nH]c32)no1.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-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 MGSCVTMOVOHCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8OS/c1-10(2)14-5-12(27-29-14)9-28-4-3-15-16(13-8-23-26-17(13)28)24-19(30-15)25-18-21-6-11(20)7-22-18/h5-8,10H,3-4,9H2,1-2H3,(H,23,26)(H,21,22,24,25).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-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-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-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 426.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropyrimidin-2-yl)-9-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-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 56603097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).