5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile

C41H48F3N9OS — CID 138497487

IUPAC5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile
SMILESCOc1ccc(CNc2nc(N3CCC4(CCN(Cc5ccc6c(cc(C#N)n6C[C@H](C)N6CCNCC6)c5C)C4)C3)c3cc(CC(F)(F)F)sc3n2)cc1
InChIInChI=1S/C41H48F3N9OS/c1-27(51-16-12-46-13-17-51)23-53-31(21-45)18-34-28(2)30(6-9-36(34)53)24-50-14-10-40(25-50)11-15-52(26-40)37-35-19-33(20-41(42,43)44)55-38(35)49-39(48-37)47-22-29-4-7-32(54-3)8-5-29/h4-9,18-19,27,46H,10-17,20,22-26H2,1-3H3,(H,47,48,49)/t27-,40?/m0/s1
InChIKeyFLDQWLYKKXPFSJ-OVCFAJSKSA-N
MW771.96 g/mol
LogP6.95
Rot. Bonds11

About 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile

5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile (PubChem CID 138497487) has the molecular formula C41H48F3N9OS and a molecular weight of 771.96 g/mol. Its IUPAC name is 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile
PubChem CID138497487
Molecular FormulaC41H48F3N9OS
Molecular Weight771.96 g/mol
Exact Mass771.37
IUPAC Name5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile
SMILESCOc1ccc(CNc2nc(N3CCC4(CCN(Cc5ccc6c(cc(C#N)n6C[C@H](C)N6CCNCC6)c5C)C4)C3)c3cc(CC(F)(F)F)sc3n2)cc1
InChIInChI=1S/C41H48F3N9OS/c1-27(51-16-12-46-13-17-51)23-53-31(21-45)18-34-28(2)30(6-9-36(34)53)24-50-14-10-40(25-50)11-15-52(26-40)37-35-19-33(20-41(42,43)44)55-38(35)49-39(48-37)47-22-29-4-7-32(54-3)8-5-29/h4-9,18-19,27,46H,10-17,20,22-26H2,1-3H3,(H,47,48,49)/t27-,40?/m0/s1
InChIKeyFLDQWLYKKXPFSJ-OVCFAJSKSA-N
XLogP6.95
TPSA97.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.96
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile?
The IUPAC name of 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile (CID 138497487) is 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile.
What is the SMILES notation for 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile?
The canonical SMILES for 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile is COc1ccc(CNc2nc(N3CCC4(CCN(Cc5ccc6c(cc(C#N)n6C[C@H](C)N6CCNCC6)c5C)C4)C3)c3cc(CC(F)(F)F)sc3n2)cc1.
What is the InChIKey of 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile?
The InChIKey is FLDQWLYKKXPFSJ-OVCFAJSKSA-N. The full InChI is InChI=1S/C41H48F3N9OS/c1-27(51-16-12-46-13-17-51)23-53-31(21-45)18-34-28(2)30(6-9-36(34)53)24-50-14-10-40(25-50)11-15-52(26-40)37-35-19-33(20-41(42,43)44)55-38(35)49-39(48-37)47-22-29-4-7-32(54-3)8-5-29/h4-9,18-19,27,46H,10-17,20,22-26H2,1-3H3,(H,47,48,49)/t27-,40?/m0/s1.
What are the key properties of 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile?
5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile has a molecular weight of 771.96 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[(2S)-2-piperazin-1-ylpropyl]indole-2-carbonitrile is sourced from PubChem (CID 138497487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).