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

C33H38F3N7OS — CID 138497597

IUPAC4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CC5CCOCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C33H38F3N7OS/c1-21-23(3-4-28-26(21)13-24(16-37)43(28)17-22-5-11-44-12-6-22)18-41-9-7-32(19-41)8-10-42(20-32)29-27-14-25(15-33(34,35)36)45-30(27)40-31(38-2)39-29/h3-4,13-14,22H,5-12,15,17-20H2,1-2H3,(H,38,39,40)
InChIKeyGRWONAWZZMOOEG-UHFFFAOYSA-N
MW637.78 g/mol
LogP6.50
Rot. Bonds7

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

4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile (PubChem CID 138497597) has the molecular formula C33H38F3N7OS and a molecular weight of 637.78 g/mol. Its IUPAC name is 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile
PubChem CID138497597
Molecular FormulaC33H38F3N7OS
Molecular Weight637.78 g/mol
Exact Mass637.28
IUPAC Name4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CC5CCOCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C33H38F3N7OS/c1-21-23(3-4-28-26(21)13-24(16-37)43(28)17-22-5-11-44-12-6-22)18-41-9-7-32(19-41)8-10-42(20-32)29-27-14-25(15-33(34,35)36)45-30(27)40-31(38-2)39-29/h3-4,13-14,22H,5-12,15,17-20H2,1-2H3,(H,38,39,40)
InChIKeyGRWONAWZZMOOEG-UHFFFAOYSA-N
XLogP6.50
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile?
The IUPAC name of 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile (CID 138497597) is 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile?
The canonical SMILES for 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile is CNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CC5CCOCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile?
The InChIKey is GRWONAWZZMOOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7OS/c1-21-23(3-4-28-26(21)13-24(16-37)43(28)17-22-5-11-44-12-6-22)18-41-9-7-32(19-41)8-10-42(20-32)29-27-14-25(15-33(34,35)36)45-30(27)40-31(38-2)39-29/h3-4,13-14,22H,5-12,15,17-20H2,1-2H3,(H,38,39,40).
What are the key properties of 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile?
4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile has a molecular weight of 637.78 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(oxan-4-ylmethyl)indole-2-carbonitrile is sourced from PubChem (CID 138497597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).