N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C23H23F4N5S — CID 118591831

IUPACN-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1[nH]c2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2c1F
InChIInChI=1S/C23H23F4N5S/c1-13-20(24)17-8-14(2-3-19(17)30-13)11-32-6-4-15(5-7-32)31-21-18-9-16(10-23(25,26)27)33-22(18)29-12-28-21/h2-3,8-9,12,15,30H,4-7,10-11H2,1H3,(H,28,29,31)
InChIKeyMHRHHFPWOJSQJB-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.80
Rot. Bonds5

About N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 118591831) has the molecular formula C23H23F4N5S and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID118591831
Molecular FormulaC23H23F4N5S
Molecular Weight477.53 g/mol
Exact Mass477.16
IUPAC NameN-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1[nH]c2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2c1F
InChIInChI=1S/C23H23F4N5S/c1-13-20(24)17-8-14(2-3-19(17)30-13)11-32-6-4-15(5-7-32)31-21-18-9-16(10-23(25,26)27)33-22(18)29-12-28-21/h2-3,8-9,12,15,30H,4-7,10-11H2,1H3,(H,28,29,31)
InChIKeyMHRHHFPWOJSQJB-UHFFFAOYSA-N
XLogP5.80
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol
CID 86296301
1-(2-aminoprop-2-enyl)-3-fluoro-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 118591848
2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile
CID 118591844
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
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
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
N-(1-benzylpiperidin-4-yl)-6-methylthieno[2,3-d]pyrimidin-4-amine;ethane
CID 91532309
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
2-[4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-piperazin-1-ylethanone
CID 130440669
1-[[5-methyl-1-(2-propoxyethyl)pyrazol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 118886402
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
1-[2-(2,7-diazaspiro[3.5]nonan-7-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 130380817

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 118591831) is N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1[nH]c2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2c1F.
What is the InChIKey of N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is MHRHHFPWOJSQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5S/c1-13-20(24)17-8-14(2-3-19(17)30-13)11-32-6-4-15(5-7-32)31-21-18-9-16(10-23(25,26)27)33-22(18)29-12-28-21/h2-3,8-9,12,15,30H,4-7,10-11H2,1H3,(H,28,29,31).
What are the key properties of N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 477.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluoro-2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118591831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).