(15R)-5-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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

C26H29FN8O2S — CID 118936991

IUPAC(15R)-5-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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(Nc5cc(F)nc(OCCN6CCN(C)CC6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C26H29FN8O2S/c1-15-14-28-23-22-16-3-6-20(30-17(16)4-5-18(22)38-24(23)25(36)29-15)32-21-13-19(27)31-26(33-21)37-12-11-35-9-7-34(2)8-10-35/h3-6,13,15,28H,7-12,14H2,1-2H3,(H,29,36)(H,30,31,32,33)/t15-/m1/s1
InChIKeyZZLNUWRWEGKDQZ-OAHLLOKOSA-N
MW536.64 g/mol
LogP3.29
Rot. Bonds6

About (15R)-5-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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 118936991) has the molecular formula C26H29FN8O2S and a molecular weight of 536.64 g/mol. Its IUPAC name is (15R)-5-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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 CID118936991
Molecular FormulaC26H29FN8O2S
Molecular Weight536.64 g/mol
Exact Mass536.21
IUPAC Name(15R)-5-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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(Nc5cc(F)nc(OCCN6CCN(C)CC6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C26H29FN8O2S/c1-15-14-28-23-22-16-3-6-20(30-17(16)4-5-18(22)38-24(23)25(36)29-15)32-21-13-19(27)31-26(33-21)37-12-11-35-9-7-34(2)8-10-35/h3-6,13,15,28H,7-12,14H2,1-2H3,(H,29,36)(H,30,31,32,33)/t15-/m1/s1
InChIKeyZZLNUWRWEGKDQZ-OAHLLOKOSA-N
XLogP3.29
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (15R)-5-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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 118936991) is (15R)-5-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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(Nc5cc(F)nc(OCCN6CCN(C)CC6)n5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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 ZZLNUWRWEGKDQZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29FN8O2S/c1-15-14-28-23-22-16-3-6-20(30-17(16)4-5-18(22)38-24(23)25(36)29-15)32-21-13-19(27)31-26(33-21)37-12-11-35-9-7-34(2)8-10-35/h3-6,13,15,28H,7-12,14H2,1-2H3,(H,29,36)(H,30,31,32,33)/t15-/m1/s1.
What are the key properties of (15R)-5-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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 536.64 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[[6-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]amino]-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 118936991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).