(15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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

C24H26FN7O2S — CID 145047140

IUPAC(15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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
SMILESC[C@@H]1CNc2c(sc3ccc4nc(N(C)c5cc(F)nc(OCCN(C)C)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C24H26FN7O2S/c1-13-12-26-21-20-14-5-8-18(28-15(14)6-7-16(20)35-22(21)23(33)27-13)32(4)19-11-17(25)29-24(30-19)34-10-9-31(2)3/h5-8,11,13,26H,9-10,12H2,1-4H3,(H,27,33)/t13-/m1/s1
InChIKeyLWQJHIIEMJUXIT-CYBMUJFWSA-N
MW495.58 g/mol
LogP3.63
Rot. Bonds6

About (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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

(15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 145047140) has the molecular formula C24H26FN7O2S and a molecular weight of 495.58 g/mol. Its IUPAC name is (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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(15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 CID145047140
Molecular FormulaC24H26FN7O2S
Molecular Weight495.58 g/mol
Exact Mass495.19
IUPAC Name(15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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
SMILESC[C@@H]1CNc2c(sc3ccc4nc(N(C)c5cc(F)nc(OCCN(C)C)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C24H26FN7O2S/c1-13-12-26-21-20-14-5-8-18(28-15(14)6-7-16(20)35-22(21)23(33)27-13)32(4)19-11-17(25)29-24(30-19)34-10-9-31(2)3/h5-8,11,13,26H,9-10,12H2,1-4H3,(H,27,33)/t13-/m1/s1
InChIKeyLWQJHIIEMJUXIT-CYBMUJFWSA-N
XLogP3.63
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 145047140) is (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 C[C@@H]1CNc2c(sc3ccc4nc(N(C)c5cc(F)nc(OCCN(C)C)n5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 LWQJHIIEMJUXIT-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H26FN7O2S/c1-13-12-26-21-20-14-5-8-18(28-15(14)6-7-16(20)35-22(21)23(33)27-13)32(4)19-11-17(25)29-24(30-19)34-10-9-31(2)3/h5-8,11,13,26H,9-10,12H2,1-4H3,(H,27,33)/t13-/m1/s1.
What are the key properties of (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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?
(15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 495.58 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[[2-[2-(dimethylamino)ethoxy]-6-fluoropyrimidin-4-yl]-methylamino]-15-methyl-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 145047140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).