(15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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

C50H51F2N15O2S2 — CID 142431484

IUPAC(15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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(CN6CCN(CC7CCCN(Cc8nc(F)cc(Nc9ccc%10c(ccc%11sc%12c(c%11%10)NC[C@H](C)NC%12=O)n9)n8)C7)CC6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C50H51F2N15O2S2/c1-26-20-53-45-43-29-5-11-37(57-31(29)7-9-33(43)70-47(45)49(68)55-26)61-39-18-35(51)59-41(63-39)24-66-16-14-65(15-17-66)22-28-4-3-13-67(23-28)25-42-60-36(52)19-40(64-42)62-38-12-6-30-32(58-38)8-10-34-44(30)46-48(71-34)50(69)56-27(2)21-54-46/h5-12,18-19,26-28,53-54H,3-4,13-17,20-25H2,1-2H3,(H,55,68)(H,56,69)(H,57,59,61,63)(H,58,60,62,64)/t26-,27-,28?/m0/s1
InChIKeyZGSSIVSFBRRKED-ZLBDCPSSSA-N
MW996.19 g/mol
LogP7.68
Rot. Bonds10

About (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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

(15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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 142431484) has the molecular formula C50H51F2N15O2S2 and a molecular weight of 996.19 g/mol. Its IUPAC name is (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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(15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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 CID142431484
Molecular FormulaC50H51F2N15O2S2
Molecular Weight996.19 g/mol
Exact Mass995.38
IUPAC Name(15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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(CN6CCN(CC7CCCN(Cc8nc(F)cc(Nc9ccc%10c(ccc%11sc%12c(c%11%10)NC[C@H](C)NC%12=O)n9)n8)C7)CC6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C50H51F2N15O2S2/c1-26-20-53-45-43-29-5-11-37(57-31(29)7-9-33(43)70-47(45)49(68)55-26)61-39-18-35(51)59-41(63-39)24-66-16-14-65(15-17-66)22-28-4-3-13-67(23-28)25-42-60-36(52)19-40(64-42)62-38-12-6-30-32(58-38)8-10-34-44(30)46-48(71-34)50(69)56-27(2)21-54-46/h5-12,18-19,26-28,53-54H,3-4,13-17,20-25H2,1-2H3,(H,55,68)(H,56,69)(H,57,59,61,63)(H,58,60,62,64)/t26-,27-,28?/m0/s1
InChIKeyZGSSIVSFBRRKED-ZLBDCPSSSA-N
XLogP7.68
TPSA193.38 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500996.19
LogP ≤ 57.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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 (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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 (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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 142431484) is (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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 (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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 (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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(CN6CCN(CC7CCCN(Cc8nc(F)cc(Nc9ccc%10c(ccc%11sc%12c(c%11%10)NC[C@H](C)NC%12=O)n9)n8)C7)CC6)n5)ccc4c23)C(=O)N1.
What is the InChIKey of (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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 ZGSSIVSFBRRKED-ZLBDCPSSSA-N. The full InChI is InChI=1S/C50H51F2N15O2S2/c1-26-20-53-45-43-29-5-11-37(57-31(29)7-9-33(43)70-47(45)49(68)55-26)61-39-18-35(51)59-41(63-39)24-66-16-14-65(15-17-66)22-28-4-3-13-67(23-28)25-42-60-36(52)19-40(64-42)62-38-12-6-30-32(58-38)8-10-34-44(30)46-48(71-34)50(69)56-27(2)21-54-46/h5-12,18-19,26-28,53-54H,3-4,13-17,20-25H2,1-2H3,(H,55,68)(H,56,69)(H,57,59,61,63)(H,58,60,62,64)/t26-,27-,28?/m0/s1.
What are the key properties of (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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?
(15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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 996.19 g/mol, XLogP of 7.68, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-5-[[6-fluoro-2-[[4-[[1-[[4-fluoro-6-[[(15S)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]pyrimidin-2-yl]methyl]piperidin-3-yl]methyl]piperazin-1-yl]methyl]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 142431484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).