3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide

C28H33N7O2S — CID 23586272

IUPAC3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCCc1cc(N2CCC(NCC(O)c3ccc(-c4cncnc4)cc3)CC2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C28H33N7O2S/c1-2-3-19-12-23(34-28-24(19)25(29)26(38-28)27(30)37)35-10-8-21(9-11-35)33-15-22(36)18-6-4-17(5-7-18)20-13-31-16-32-14-20/h4-7,12-14,16,21-22,33,36H,2-3,8-11,15,29H2,1H3,(H2,30,37)
InChIKeyXITYFGANVGNFDH-UHFFFAOYSA-N
MW531.69 g/mol
LogP3.68
Rot. Bonds9

About 3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23586272) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID23586272
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC Name3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCCc1cc(N2CCC(NCC(O)c3ccc(-c4cncnc4)cc3)CC2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C28H33N7O2S/c1-2-3-19-12-23(34-28-24(19)25(29)26(38-28)27(30)37)35-10-8-21(9-11-35)33-15-22(36)18-6-4-17(5-7-18)20-13-31-16-32-14-20/h4-7,12-14,16,21-22,33,36H,2-3,8-11,15,29H2,1H3,(H2,30,37)
InChIKeyXITYFGANVGNFDH-UHFFFAOYSA-N
XLogP3.68
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
CID 161274110
3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586268
3-amino-6-[4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586226
3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
CID 162198529
methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate
CID 23586351
methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate
CID 160790249
3-amino-6-[4-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 10255538
3-amino-6-[4-[[2-hydroxy-2-(3-pyridin-2-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586250
3-amino-6-[4-[[2-[4-(benzylsulfamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
CID 159826266
3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269344
3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269262
3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269074

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide (CID 23586272) is 3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide is CCCc1cc(N2CCC(NCC(O)c3ccc(-c4cncnc4)cc3)CC2)nc2sc(C(N)=O)c(N)c12.
What is the InChIKey of 3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is XITYFGANVGNFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-2-3-19-12-23(34-28-24(19)25(29)26(38-28)27(30)37)35-10-8-21(9-11-35)33-15-22(36)18-6-4-17(5-7-18)20-13-31-16-32-14-20/h4-7,12-14,16,21-22,33,36H,2-3,8-11,15,29H2,1H3,(H2,30,37).
What are the key properties of 3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 3.68, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23586272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).