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

C25H25N7OS — CID 77107463

IUPAC2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
SMILESCN1CCN(Cc2cccc(COc3nccc(C(C#N)c4nc5cccnc5s4)n3)c2)CC1
InChIInChI=1S/C25H25N7OS/c1-31-10-12-32(13-11-31)16-18-4-2-5-19(14-18)17-33-25-28-9-7-21(30-25)20(15-26)23-29-22-6-3-8-27-24(22)34-23/h2-9,14,20H,10-13,16-17H2,1H3
InChIKeyCDPMBYUYDAIERY-UHFFFAOYSA-N
MW471.59 g/mol
LogP3.46
Rot. Bonds7

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

2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile (PubChem CID 77107463) has the molecular formula C25H25N7OS and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
PubChem CID77107463
Molecular FormulaC25H25N7OS
Molecular Weight471.59 g/mol
Exact Mass471.18
IUPAC Name2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
SMILESCN1CCN(Cc2cccc(COc3nccc(C(C#N)c4nc5cccnc5s4)n3)c2)CC1
InChIInChI=1S/C25H25N7OS/c1-31-10-12-32(13-11-31)16-18-4-2-5-19(14-18)17-33-25-28-9-7-21(30-25)20(15-26)23-29-22-6-3-8-27-24(22)34-23/h2-9,14,20H,10-13,16-17H2,1H3
InChIKeyCDPMBYUYDAIERY-UHFFFAOYSA-N
XLogP3.46
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
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
2-[2-[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
CID 77106049
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
acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 160635054
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-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile
CID 11485166
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
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-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
CID 44779455
2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 69252892
4-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 63886534

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(4-methylpiperazin-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-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile (CID 77107463) is 2-[2-[[3-[(4-methylpiperazin-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-[[3-[(4-methylpiperazin-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-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is CN1CCN(Cc2cccc(COc3nccc(C(C#N)c4nc5cccnc5s4)n3)c2)CC1.
What is the InChIKey of 2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?
The InChIKey is CDPMBYUYDAIERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS/c1-31-10-12-32(13-11-31)16-18-4-2-5-19(14-18)17-33-25-28-9-7-21(30-25)20(15-26)23-29-22-6-3-8-27-24(22)34-23/h2-9,14,20H,10-13,16-17H2,1H3.
What are the key properties of 2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?
2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile has a molecular weight of 471.59 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is sourced from PubChem (CID 77107463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).