3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C42H34N10OS2 — CID 91279894

IUPAC3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(Nc3cccc(-c4nc(N)c5cc(Cc6ccccn6)sc5n4)c3)c3cc(C(O)c4cccnc4N4CCCCC4)sc3n2)c1
InChIInChI=1S/C42H34N10OS2/c43-24-25-9-6-10-26(19-25)38-49-39(33-23-34(55-42(33)51-38)35(53)31-14-8-16-46-40(31)52-17-4-1-5-18-52)47-29-13-7-11-27(20-29)37-48-36(44)32-22-30(54-41(32)50-37)21-28-12-2-3-15-45-28/h2-3,6-16,19-20,22-23,35,53H,1,4-5,17-18,21H2,(H2,44,48,50)(H,47,49,51)
InChIKeyANBJLZHUVTUIOK-UHFFFAOYSA-N
MW758.94 g/mol
LogP8.68
Rot. Bonds9

About 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 91279894) has the molecular formula C42H34N10OS2 and a molecular weight of 758.94 g/mol. Its IUPAC name is 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID91279894
Molecular FormulaC42H34N10OS2
Molecular Weight758.94 g/mol
Exact Mass758.24
IUPAC Name3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(Nc3cccc(-c4nc(N)c5cc(Cc6ccccn6)sc5n4)c3)c3cc(C(O)c4cccnc4N4CCCCC4)sc3n2)c1
InChIInChI=1S/C42H34N10OS2/c43-24-25-9-6-10-26(19-25)38-49-39(33-23-34(55-42(33)51-38)35(53)31-14-8-16-46-40(31)52-17-4-1-5-18-52)47-29-13-7-11-27(20-29)37-48-36(44)32-22-30(54-41(32)50-37)21-28-12-2-3-15-45-28/h2-3,6-16,19-20,22-23,35,53H,1,4-5,17-18,21H2,(H2,44,48,50)(H,47,49,51)
InChIKeyANBJLZHUVTUIOK-UHFFFAOYSA-N
XLogP8.68
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.94
LogP ≤ 58.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile with MolForge

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Related Compounds

3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 45278618
3-[4-amino-6-(1-pyridin-2-ylpropyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 45274636
3-(4-amino-6-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl)benzonitrile
CID 70901414
3-(4-amino-6-ethenylthieno[2,3-d]pyrimidin-2-yl)benzonitrile
CID 59278078
[4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-fluoro-3-pyridinyl)methanol
CID 59278013
3-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-4-ethylthieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 91568991
ethane;2-phenyl-6-(pyrazin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 143976488
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
4-amino-2-(3-cyanophenyl)-N-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45275524
tert-butyl N-[6-[(3-bromo-2-pyridinyl)-hydroxymethyl]-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59278007
3-[(5-aminoisoquinolin-1-yl)amino]benzonitrile
CID 82570284
3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 118725474

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 91279894) is 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(Nc3cccc(-c4nc(N)c5cc(Cc6ccccn6)sc5n4)c3)c3cc(C(O)c4cccnc4N4CCCCC4)sc3n2)c1.
What is the InChIKey of 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is ANBJLZHUVTUIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N10OS2/c43-24-25-9-6-10-26(19-25)38-49-39(33-23-34(55-42(33)51-38)35(53)31-14-8-16-46-40(31)52-17-4-1-5-18-52)47-29-13-7-11-27(20-29)37-48-36(44)32-22-30(54-41(32)50-37)21-28-12-2-3-15-45-28/h2-3,6-16,19-20,22-23,35,53H,1,4-5,17-18,21H2,(H2,44,48,50)(H,47,49,51).
What are the key properties of 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 758.94 g/mol, XLogP of 8.68, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 91279894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).