4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

C29H32ClN7O2S — CID 162744990

IUPAC4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
SMILESCC(C)N1N=CC(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O
InChIInChI=1S/C29H32ClN7O2S/c1-18(2)37-28(39)36(25(38)14-34-37)15-21-13-24-27(40-21)22(3-7-33-24)23-12-20(30)11-19-4-10-35(26(19)23)17-29(16-31)5-8-32-9-6-29/h3-4,7,10-14,18,25,28,32,38-39H,5-6,8-9,15,17H2,1-2H3
InChIKeyHMSOGPSCPCNECZ-UHFFFAOYSA-N
MW578.14 g/mol
LogP4.57
Rot. Bonds6

About 4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744990) has the molecular formula C29H32ClN7O2S and a molecular weight of 578.14 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
PubChem CID162744990
Molecular FormulaC29H32ClN7O2S
Molecular Weight578.14 g/mol
Exact Mass577.20
IUPAC Name4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
SMILESCC(C)N1N=CC(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O
InChIInChI=1S/C29H32ClN7O2S/c1-18(2)37-28(39)36(25(38)14-34-37)15-21-13-24-27(40-21)22(3-7-33-24)23-12-20(30)11-19-4-10-35(26(19)23)17-29(16-31)5-8-32-9-6-29/h3-4,7,10-14,18,25,28,32,38-39H,5-6,8-9,15,17H2,1-2H3
InChIKeyHMSOGPSCPCNECZ-UHFFFAOYSA-N
XLogP4.57
TPSA112.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.14
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-chloro-7-[2-[[5-fluoro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 162744997
4-[[5-chloro-7-[2-[[1-ethyl-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 162744910
4-[[5-chloro-7-[2-[[5-chloro-2,4-dihydroxy-1-(2,2,2-trifluoroethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 162744981
4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile
CID 175711903
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
4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 175711851
4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 175711838
4-[[5-chloro-7-[2-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 163811511
4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 172742121
4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile
CID 175809596
4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 175711894
4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 175711916

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-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-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744990) is 4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-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-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-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-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is CC(C)N1N=CC(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O.
What is the InChIKey of 4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
The InChIKey is HMSOGPSCPCNECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O2S/c1-18(2)37-28(39)36(25(38)14-34-37)15-21-13-24-27(40-21)22(3-7-33-24)23-12-20(30)11-19-4-10-35(26(19)23)17-29(16-31)5-8-32-9-6-29/h3-4,7,10-14,18,25,28,32,38-39H,5-6,8-9,15,17H2,1-2H3.
What are the key properties of 4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?
4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 578.14 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-7-[2-[(3,5-dihydroxy-2-propan-2-yl-3,5-dihydro-1,2,4-triazin-4-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 162744990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).