2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile

C26H25N7O2S — CID 77106248

IUPAC2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
SMILESCC(=O)N1CCN(Cc2ccc(COc3nccc(C(C#N)c4nc5cccnc5s4)n3)cc2)CC1
InChIInChI=1S/C26H25N7O2S/c1-18(34)33-13-11-32(12-14-33)16-19-4-6-20(7-5-19)17-35-26-29-10-8-22(31-26)21(15-27)24-30-23-3-2-9-28-25(23)36-24/h2-10,21H,11-14,16-17H2,1H3
InChIKeyKZSSVISHHHWORL-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.38
Rot. Bonds7

About 2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile

2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile (PubChem CID 77106248) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
PubChem CID77106248
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
SMILESCC(=O)N1CCN(Cc2ccc(COc3nccc(C(C#N)c4nc5cccnc5s4)n3)cc2)CC1
InChIInChI=1S/C26H25N7O2S/c1-18(34)33-13-11-32(12-14-33)16-19-4-6-20(7-5-19)17-35-26-29-10-8-22(31-26)21(15-27)24-30-23-3-2-9-28-25(23)36-24/h2-10,21H,11-14,16-17H2,1H3
InChIKeyKZSSVISHHHWORL-UHFFFAOYSA-N
XLogP3.38
TPSA108.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
CID 77107463
tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate
CID 77107462
acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 160635054
2-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylhepta-3,5-dienoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
CID 123255172
2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
CID 77107256
2-[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
CID 77105835
2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
CID 77107257
N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 87757766
2-[2-[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
CID 123657437
tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate
CID 122163837
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 63885773

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?
The IUPAC name of 2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile (CID 77106248) is 2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile.
What is the SMILES notation for 2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?
The canonical SMILES for 2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is CC(=O)N1CCN(Cc2ccc(COc3nccc(C(C#N)c4nc5cccnc5s4)n3)cc2)CC1.
What is the InChIKey of 2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?
The InChIKey is KZSSVISHHHWORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-18(34)33-13-11-32(12-14-33)16-19-4-6-20(7-5-19)17-35-26-29-10-8-22(31-26)21(15-27)24-30-23-3-2-9-28-25(23)36-24/h2-10,21H,11-14,16-17H2,1H3.
What are the key properties of 2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?
2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile has a molecular weight of 499.60 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is sourced from PubChem (CID 77106248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).