4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

C29H27ClN6O2S — CID 171042968

IUPAC4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
SMILESCCn1ccc(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O
InChIInChI=1S/C29H27ClN6O2S/c1-2-34-12-5-25(37)36(28(34)38)16-21-15-24-27(39-21)22(3-8-33-24)23-14-20(30)13-19-4-11-35(26(19)23)18-29(17-31)6-9-32-10-7-29/h3-5,8,11-15,32H,2,6-7,9-10,16,18H2,1H3
InChIKeyMYEHDMPQKCCTGD-UHFFFAOYSA-N
MW559.10 g/mol
LogP4.86
Rot. Bonds6

About 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 171042968) has the molecular formula C29H27ClN6O2S and a molecular weight of 559.10 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
PubChem CID171042968
Molecular FormulaC29H27ClN6O2S
Molecular Weight559.10 g/mol
Exact Mass558.16
IUPAC Name4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
SMILESCCn1ccc(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O
InChIInChI=1S/C29H27ClN6O2S/c1-2-34-12-5-25(37)36(28(34)38)16-21-15-24-27(39-21)22(3-8-33-24)23-14-20(30)13-19-4-11-35(26(19)23)18-29(17-31)6-9-32-10-7-29/h3-5,8,11-15,32H,2,6-7,9-10,16,18H2,1H3
InChIKeyMYEHDMPQKCCTGD-UHFFFAOYSA-N
XLogP4.86
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.10
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

3-[[7-[5-Chloro-3-methyl-2-(piperidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 156013528
3-[[7-[5-Chloro-3-methyl-2-[(3-oxopiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 146445312
3-[[7-[5-Chloro-3-methyl-2-[(2-oxopiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 146445329
3-[[7-[5-Chloro-3-methyl-2-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 146445355
1-[[7-[5-Chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 162744851
4-[[5-Chloro-7-[2-[[2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 162744856
3-[[7-[5-Chloro-3-fluoro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 162744857
3-[[7-[5-Chloro-1-[(3-fluoropyrrolidin-3-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 162744868
4-[[5-Chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 162744869
4-[[5-Chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 162744874
4-[[5-Chloro-7-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 162744878
4-[[5-Chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-methyl-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 162744880

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 171042968) is 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is CCn1ccc(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O.
What is the InChIKey of 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
The InChIKey is MYEHDMPQKCCTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O2S/c1-2-34-12-5-25(37)36(28(34)38)16-21-15-24-27(39-21)22(3-8-33-24)23-14-20(30)13-19-4-11-35(26(19)23)18-29(17-31)6-9-32-10-7-29/h3-5,8,11-15,32H,2,6-7,9-10,16,18H2,1H3.
What are the key properties of 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 559.10 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 171042968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).