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]-N,N-dimethylacetamide

C37H48F3N9OS — CID 130440731

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]-N,N-dimethylacetamide
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(CC(=O)N(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C37H48F3N9OS/c1-23(48-14-8-25(9-15-48)16-33(50)46(4)5)21-49-28(20-41)17-30-24(2)26(6-7-32(30)49)22-47-12-10-27(11-13-47)43-34-31-18-29(19-37(38,39)40)51-35(31)45-36(42-3)44-34/h6-7,17-18,23,25,27H,8-16,19,21-22H2,1-5H3,(H2,42,43,44,45)/t23-/m0/s1
InChIKeyLWTZHTZZMUSXOL-QHCPKHFHSA-N
MW723.91 g/mol
LogP6.63
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]-N,N-dimethylacetamide

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]-N,N-dimethylacetamide (PubChem CID 130440731) has the molecular formula C37H48F3N9OS and a molecular weight of 723.91 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]-N,N-dimethylacetamide.

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]-N,N-dimethylacetamide
PubChem CID130440731
Molecular FormulaC37H48F3N9OS
Molecular Weight723.91 g/mol
Exact Mass723.37
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]-N,N-dimethylacetamide
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(CC(=O)N(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C37H48F3N9OS/c1-23(48-14-8-25(9-15-48)16-33(50)46(4)5)21-49-28(20-41)17-30-24(2)26(6-7-32(30)49)22-47-12-10-27(11-13-47)43-34-31-18-29(19-37(38,39)40)51-35(31)45-36(42-3)44-34/h6-7,17-18,23,25,27H,8-16,19,21-22H2,1-5H3,(H2,42,43,44,45)/t23-/m0/s1
InChIKeyLWTZHTZZMUSXOL-QHCPKHFHSA-N
XLogP6.63
TPSA105.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.91
LogP ≤ 56.63
H-Bond Donors ≤ 52
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]-N,N-dimethylacetamide 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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide (CID 130440731) 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]-N,N-dimethylacetamide.
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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(CC(=O)N(C)C)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]-N,N-dimethylacetamide?
The InChIKey is LWTZHTZZMUSXOL-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H48F3N9OS/c1-23(48-14-8-25(9-15-48)16-33(50)46(4)5)21-49-28(20-41)17-30-24(2)26(6-7-32(30)49)22-47-12-10-27(11-13-47)43-34-31-18-29(19-37(38,39)40)51-35(31)45-36(42-3)44-34/h6-7,17-18,23,25,27H,8-16,19,21-22H2,1-5H3,(H2,42,43,44,45)/t23-/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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide has a molecular weight of 723.91 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 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]-N,N-dimethylacetamide is sourced from PubChem (CID 130440731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).