4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

C24H21BrF3N5S — CID 161090813

IUPAC4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
SMILESN#CC1=Cc2c(ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c2Br)C1
InChIInChI=1S/C24H21BrF3N5S/c25-21-16(2-1-15-7-14(11-29)8-19(15)21)12-33-5-3-17(4-6-33)32-22-20-9-18(10-24(26,27)28)34-23(20)31-13-30-22/h1-2,8-9,13,17H,3-7,10,12H2,(H,30,31,32)
InChIKeyUHDNYRXDLUDCKJ-UHFFFAOYSA-N
MW548.43 g/mol
LogP6.10
Rot. Bonds5

About 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (PubChem CID 161090813) has the molecular formula C24H21BrF3N5S and a molecular weight of 548.43 g/mol. Its IUPAC name is 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
PubChem CID161090813
Molecular FormulaC24H21BrF3N5S
Molecular Weight548.43 g/mol
Exact Mass547.07
IUPAC Name4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
SMILESN#CC1=Cc2c(ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c2Br)C1
InChIInChI=1S/C24H21BrF3N5S/c25-21-16(2-1-15-7-14(11-29)8-19(15)21)12-33-5-3-17(4-6-33)32-22-20-9-18(10-24(26,27)28)34-23(20)31-13-30-22/h1-2,8-9,13,17H,3-7,10,12H2,(H,30,31,32)
InChIKeyUHDNYRXDLUDCKJ-UHFFFAOYSA-N
XLogP6.10
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.43
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile with MolForge

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Related Compounds

4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
CID 157141317
4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
CID 158344002
5-methyl-6-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]imidazo[1,2-a]pyridine-2-carbonitrile
CID 134433106
8-methyl-7-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]imidazo[1,2-a]pyridine-2-carbonitrile
CID 134433108
4-chloro-1-(cyclopenta-1,4-dien-1-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 158429720
3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol
CID 86296301
1-[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130375978
3-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide
CID 90453211
1-(cyclopropylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 86297080
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 118888674
1-[2-(4-aminophenyl)-2-hydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 118950539
1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440637

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?
The IUPAC name of 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (CID 161090813) is 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.
What is the SMILES notation for 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?
The canonical SMILES for 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is N#CC1=Cc2c(ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c2Br)C1.
What is the InChIKey of 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?
The InChIKey is UHDNYRXDLUDCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF3N5S/c25-21-16(2-1-15-7-14(11-29)8-19(15)21)12-33-5-3-17(4-6-33)32-22-20-9-18(10-24(26,27)28)34-23(20)31-13-30-22/h1-2,8-9,13,17H,3-7,10,12H2,(H,30,31,32).
What are the key properties of 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?
4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile has a molecular weight of 548.43 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is sourced from PubChem (CID 161090813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).