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

C18H15FN8S — CID 56602969

IUPACN-(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
SMILESFc1cnc(Nc2nc3c(s2)CCN(Cc2ccccn2)c2[nH]ncc2-3)nc1
InChIInChI=1S/C18H15FN8S/c19-11-7-21-17(22-8-11)25-18-24-15-13-9-23-26-16(13)27(6-4-14(15)28-18)10-12-3-1-2-5-20-12/h1-3,5,7-9H,4,6,10H2,(H,23,26)(H,21,22,24,25)
InChIKeyDSWKPHRKLLQZFV-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.16
Rot. Bonds4

About 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

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 (PubChem CID 56602969) has the molecular formula C18H15FN8S and a molecular weight of 394.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID56602969
Molecular FormulaC18H15FN8S
Molecular Weight394.44 g/mol
Exact Mass394.11
IUPAC NameN-(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
SMILESFc1cnc(Nc2nc3c(s2)CCN(Cc2ccccn2)c2[nH]ncc2-3)nc1
InChIInChI=1S/C18H15FN8S/c19-11-7-21-17(22-8-11)25-18-24-15-13-9-23-26-16(13)27(6-4-14(15)28-18)10-12-3-1-2-5-20-12/h1-3,5,7-9H,4,6,10H2,(H,23,26)(H,21,22,24,25)
InChIKeyDSWKPHRKLLQZFV-UHFFFAOYSA-N
XLogP3.16
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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-(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-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 46836566
5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 115749808
N,11-dimethyl-9-[(5-morpholin-4-yl-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 160651808
1'-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
CID 131672294
(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97452966
4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 92575023
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 171335389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cnc(Nc2nc3c(s2)CCN(Cc2ccccn2)c2[nH]ncc2-3)nc1.
What is the InChIKey of 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?
The InChIKey is DSWKPHRKLLQZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN8S/c19-11-7-21-17(22-8-11)25-18-24-15-13-9-23-26-16(13)27(6-4-14(15)28-18)10-12-3-1-2-5-20-12/h1-3,5,7-9H,4,6,10H2,(H,23,26)(H,21,22,24,25).
What are the key properties of 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?
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 has a molecular weight of 394.44 g/mol, XLogP of 3.16, 4 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-(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 is sourced from PubChem (CID 56602969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).