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

C27H29N7OS — CID 77106049

IUPAC2-[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
SMILESCCN1CCN(Cc2cccc(COc3nccc(C(C#N)c4nc5cnc(C)cc5s4)n3)c2)CC1
InChIInChI=1S/C27H29N7OS/c1-3-33-9-11-34(12-10-33)17-20-5-4-6-21(14-20)18-35-27-29-8-7-23(32-27)22(15-28)26-31-24-16-30-19(2)13-25(24)36-26/h4-8,13-14,16,22H,3,9-12,17-18H2,1-2H3
InChIKeyQIMJUQWGAHYTLG-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.16
Rot. Bonds8

About 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

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 (PubChem CID 77106049) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID77106049
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC Name2-[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
SMILESCCN1CCN(Cc2cccc(COc3nccc(C(C#N)c4nc5cnc(C)cc5s4)n3)c2)CC1
InChIInChI=1S/C27H29N7OS/c1-3-33-9-11-34(12-10-33)17-20-5-4-6-21(14-20)18-35-27-29-8-7-23(32-27)22(15-28)26-31-24-16-30-19(2)13-25(24)36-26/h4-8,13-14,16,22H,3,9-12,17-18H2,1-2H3
InChIKeyQIMJUQWGAHYTLG-UHFFFAOYSA-N
XLogP4.16
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.16
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-[[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-[[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
3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile
CID 123138501
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
2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile
CID 11485166
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-(1,3-benzothiazol-2-yl)-2-[2-(4-butoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-2-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-[2-[(1-oxidopyridin-1-ium-3-yl)methoxy]pyrimidin-4-yl]acetonitrile
CID 173078916
2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 69252892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(Cc2cccc(COc3nccc(C(C#N)c4nc5cnc(C)cc5s4)n3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is QIMJUQWGAHYTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-3-33-9-11-34(12-10-33)17-20-5-4-6-21(14-20)18-35-27-29-8-7-23(32-27)22(15-28)26-31-24-16-30-19(2)13-25(24)36-26/h4-8,13-14,16,22H,3,9-12,17-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 499.64 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77106049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).