1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C34H39F3N8OS — CID 162594053

IUPAC1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESC=NN(/C=C(\C)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21)CCOCC1CC1
InChIInChI=1S/C34H39F3N8OS/c1-23(18-44(39-2)11-12-46-21-24-3-4-24)19-45-28(17-38)14-26-13-25(5-6-31(26)45)20-43-9-7-27(8-10-43)42-32-30-15-29(16-34(35,36)37)47-33(30)41-22-40-32/h5-6,13-15,18,22,24,27H,2-4,7-12,16,19-21H2,1H3,(H,40,41,42)/b23-18+
InChIKeyXNRQLVHAAKPDQL-PTGBLXJZSA-N
MW664.80 g/mol
LogP6.95
Rot. Bonds14

About 1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 162594053) has the molecular formula C34H39F3N8OS and a molecular weight of 664.80 g/mol. Its IUPAC name is 1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID162594053
Molecular FormulaC34H39F3N8OS
Molecular Weight664.80 g/mol
Exact Mass664.29
IUPAC Name1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESC=NN(/C=C(\C)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21)CCOCC1CC1
InChIInChI=1S/C34H39F3N8OS/c1-23(18-44(39-2)11-12-46-21-24-3-4-24)19-45-28(17-38)14-26-13-25(5-6-31(26)45)20-43-9-7-27(8-10-43)42-32-30-15-29(16-34(35,36)37)47-33(30)41-22-40-32/h5-6,13-15,18,22,24,27H,2-4,7-12,16,19-21H2,1H3,(H,40,41,42)/b23-18+
InChIKeyXNRQLVHAAKPDQL-PTGBLXJZSA-N
XLogP6.95
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 162594053) is 1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=NN(/C=C(\C)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21)CCOCC1CC1.
What is the InChIKey of 1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is XNRQLVHAAKPDQL-PTGBLXJZSA-N. The full InChI is InChI=1S/C34H39F3N8OS/c1-23(18-44(39-2)11-12-46-21-24-3-4-24)19-45-28(17-38)14-26-13-25(5-6-31(26)45)20-43-9-7-27(8-10-43)42-32-30-15-29(16-34(35,36)37)47-33(30)41-22-40-32/h5-6,13-15,18,22,24,27H,2-4,7-12,16,19-21H2,1H3,(H,40,41,42)/b23-18+.
What are the key properties of 1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 664.80 g/mol, XLogP of 6.95, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[2-(cyclopropylmethoxy)ethyl-(methylideneamino)amino]-2-methylprop-2-enyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 162594053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).