4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide

C36H47F3N10O3S2 — CID 130440705

IUPAC4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCN2CCOCC2)CC1
InChIInChI=1S/C36H47F3N10O3S2/c1-25(47-9-11-48(12-10-47)54(50,51)43-24-46-13-15-52-16-14-46)21-49-29(20-40)17-31-26(2)27(3-4-33(31)49)22-45-7-5-28(6-8-45)44-34-32-18-30(19-36(37,38)39)53-35(32)42-23-41-34/h3-4,17-18,23,25,28,43H,5-16,19,21-22,24H2,1-2H3,(H,41,42,44)
InChIKeyNSKLNTAOFYNFRN-UHFFFAOYSA-N
MW788.97 g/mol
LogP4.14
Rot. Bonds12

About 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide

4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide (PubChem CID 130440705) has the molecular formula C36H47F3N10O3S2 and a molecular weight of 788.97 g/mol. Its IUPAC name is 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide
PubChem CID130440705
Molecular FormulaC36H47F3N10O3S2
Molecular Weight788.97 g/mol
Exact Mass788.32
IUPAC Name4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCN2CCOCC2)CC1
InChIInChI=1S/C36H47F3N10O3S2/c1-25(47-9-11-48(12-10-47)54(50,51)43-24-46-13-15-52-16-14-46)21-49-29(20-40)17-31-26(2)27(3-4-33(31)49)22-45-7-5-28(6-8-45)44-34-32-18-30(19-36(37,38)39)53-35(32)42-23-41-34/h3-4,17-18,23,25,28,43H,5-16,19,21-22,24H2,1-2H3,(H,41,42,44)
InChIKeyNSKLNTAOFYNFRN-UHFFFAOYSA-N
XLogP4.14
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.97
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide?
The IUPAC name of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide (CID 130440705) is 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide.
What is the SMILES notation for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide?
The canonical SMILES for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCN2CCOCC2)CC1.
What is the InChIKey of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide?
The InChIKey is NSKLNTAOFYNFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N10O3S2/c1-25(47-9-11-48(12-10-47)54(50,51)43-24-46-13-15-52-16-14-46)21-49-29(20-40)17-31-26(2)27(3-4-33(31)49)22-45-7-5-28(6-8-45)44-34-32-18-30(19-36(37,38)39)53-35(32)42-23-41-34/h3-4,17-18,23,25,28,43H,5-16,19,21-22,24H2,1-2H3,(H,41,42,44).
What are the key properties of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide?
4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide has a molecular weight of 788.97 g/mol, XLogP of 4.14, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(morpholin-4-ylmethyl)piperazine-1-sulfonamide is sourced from PubChem (CID 130440705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).