(2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol

C54H60N12O6S2 — CID 87571900

IUPAC(2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol
SMILESC[C@H](O)C(N1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1)N(c1cccc(N2CCC(N3CCOCC3)CC2)c1)c1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1
InChIInChI=1S/C54H60N12O6S2/c1-38(67)52(63-30-28-61(29-31-63)43-9-4-8-41(36-43)55-53-56-50-48(12-6-24-64(50)58-53)39-14-18-46(19-15-39)73(2,68)69)66(45-11-5-10-44(37-45)60-26-22-42(23-27-60)62-32-34-72-35-33-62)54-57-51-49(13-7-25-65(51)59-54)40-16-20-47(21-17-40)74(3,70)71/h4-21,24-25,36-38,42,52,67H,22-23,26-35H2,1-3H3,(H,55,58)/t38-,52?/m0/s1
InChIKeyAUKMMRMZFMIUDM-GMZMSSHRSA-N
MW1037.29 g/mol
LogP6.62
Rot. Bonds14

About (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol

(2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol (PubChem CID 87571900) has the molecular formula C54H60N12O6S2 and a molecular weight of 1037.29 g/mol. Its IUPAC name is (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol
PubChem CID87571900
Molecular FormulaC54H60N12O6S2
Molecular Weight1037.29 g/mol
Exact Mass1036.42
IUPAC Name(2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol
SMILESC[C@H](O)C(N1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1)N(c1cccc(N2CCC(N3CCOCC3)CC2)c1)c1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1
InChIInChI=1S/C54H60N12O6S2/c1-38(67)52(63-30-28-61(29-31-63)43-9-4-8-41(36-43)55-53-56-50-48(12-6-24-64(50)58-53)39-14-18-46(19-15-39)73(2,68)69)66(45-11-5-10-44(37-45)60-26-22-42(23-27-60)62-32-34-72-35-33-62)54-57-51-49(13-7-25-65(51)59-54)40-16-20-47(21-17-40)74(3,70)71/h4-21,24-25,36-38,42,52,67H,22-23,26-35H2,1-3H3,(H,55,58)/t38-,52?/m0/s1
InChIKeyAUKMMRMZFMIUDM-GMZMSSHRSA-N
XLogP6.62
TPSA186.35 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.29
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol?
The IUPAC name of (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol (CID 87571900) is (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol is C[C@H](O)C(N1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1)N(c1cccc(N2CCC(N3CCOCC3)CC2)c1)c1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1.
What is the InChIKey of (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol?
The InChIKey is AUKMMRMZFMIUDM-GMZMSSHRSA-N. The full InChI is InChI=1S/C54H60N12O6S2/c1-38(67)52(63-30-28-61(29-31-63)43-9-4-8-41(36-43)55-53-56-50-48(12-6-24-64(50)58-53)39-14-18-46(19-15-39)73(2,68)69)66(45-11-5-10-44(37-45)60-26-22-42(23-27-60)62-32-34-72-35-33-62)54-57-51-49(13-7-25-65(51)59-54)40-16-20-47(21-17-40)74(3,70)71/h4-21,24-25,36-38,42,52,67H,22-23,26-35H2,1-3H3,(H,55,58)/t38-,52?/m0/s1.
What are the key properties of (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol?
(2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol has a molecular weight of 1037.29 g/mol, XLogP of 6.62, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-1-[N-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)anilino]propan-2-ol is sourced from PubChem (CID 87571900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).