(15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C20H18FN7OS — CID 142431481

IUPAC(15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCNC[C@H]1CNc2c(sc3ccc4nc(Nc5cc(F)ncn5)ccc4c23)C(=O)N1
InChIInChI=1S/C20H18FN7OS/c1-22-7-10-8-23-18-17-11-2-5-15(28-16-6-14(21)24-9-25-16)27-12(11)3-4-13(17)30-19(18)20(29)26-10/h2-6,9-10,22-23H,7-8H2,1H3,(H,26,29)(H,24,25,27,28)/t10-/m0/s1
InChIKeyOSCGIKXSEZMPLR-JTQLQIEISA-N
MW423.48 g/mol
LogP2.87
Rot. Bonds4

About (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 142431481) has the molecular formula C20H18FN7OS and a molecular weight of 423.48 g/mol. Its IUPAC name is (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID142431481
Molecular FormulaC20H18FN7OS
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Name(15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCNC[C@H]1CNc2c(sc3ccc4nc(Nc5cc(F)ncn5)ccc4c23)C(=O)N1
InChIInChI=1S/C20H18FN7OS/c1-22-7-10-8-23-18-17-11-2-5-15(28-16-6-14(21)24-9-25-16)27-12(11)3-4-13(17)30-19(18)20(29)26-10/h2-6,9-10,22-23H,7-8H2,1H3,(H,26,29)(H,24,25,27,28)/t10-/m0/s1
InChIKeyOSCGIKXSEZMPLR-JTQLQIEISA-N
XLogP2.87
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 142431481) is (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is CNC[C@H]1CNc2c(sc3ccc4nc(Nc5cc(F)ncn5)ccc4c23)C(=O)N1.
What is the InChIKey of (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is OSCGIKXSEZMPLR-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18FN7OS/c1-22-7-10-8-23-18-17-11-2-5-15(28-16-6-14(21)24-9-25-16)27-12(11)3-4-13(17)30-19(18)20(29)26-10/h2-6,9-10,22-23H,7-8H2,1H3,(H,26,29)(H,24,25,27,28)/t10-/m0/s1.
What are the key properties of (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 423.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-5-[(6-fluoropyrimidin-4-yl)amino]-15-(methylaminomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 142431481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).