2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide

C35H44F3N9OS — CID 130440730

IUPAC2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(CC(N)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C35H44F3N9OS/c1-21(46-12-6-23(7-13-46)14-31(40)48)19-47-26(18-39)15-28-22(2)24(4-5-30(28)47)20-45-10-8-25(9-11-45)42-32-29-16-27(17-35(36,37)38)49-33(29)44-34(41-3)43-32/h4-5,15-16,21,23,25H,6-14,17,19-20H2,1-3H3,(H2,40,48)(H2,41,42,43,44)/t21-/m0/s1
InChIKeySGTJXNZKTOMAIE-NRFANRHFSA-N
MW695.86 g/mol
LogP6.03
Rot. Bonds11

About 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide

2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide (PubChem CID 130440730) has the molecular formula C35H44F3N9OS and a molecular weight of 695.86 g/mol. Its IUPAC name is 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide
PubChem CID130440730
Molecular FormulaC35H44F3N9OS
Molecular Weight695.86 g/mol
Exact Mass695.33
IUPAC Name2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(CC(N)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C35H44F3N9OS/c1-21(46-12-6-23(7-13-46)14-31(40)48)19-47-26(18-39)15-28-22(2)24(4-5-30(28)47)20-45-10-8-25(9-11-45)42-32-29-16-27(17-35(36,37)38)49-33(29)44-34(41-3)43-32/h4-5,15-16,21,23,25H,6-14,17,19-20H2,1-3H3,(H2,40,48)(H2,41,42,43,44)/t21-/m0/s1
InChIKeySGTJXNZKTOMAIE-NRFANRHFSA-N
XLogP6.03
TPSA128.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.86
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide (CID 130440730) is 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(CC(N)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide?
The InChIKey is SGTJXNZKTOMAIE-NRFANRHFSA-N. The full InChI is InChI=1S/C35H44F3N9OS/c1-21(46-12-6-23(7-13-46)14-31(40)48)19-47-26(18-39)15-28-22(2)24(4-5-30(28)47)20-45-10-8-25(9-11-45)42-32-29-16-27(17-35(36,37)38)49-33(29)44-34(41-3)43-32/h4-5,15-16,21,23,25H,6-14,17,19-20H2,1-3H3,(H2,40,48)(H2,41,42,43,44)/t21-/m0/s1.
What are the key properties of 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide?
2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide has a molecular weight of 695.86 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 130440730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).