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

C26H29N7OS — CID 123657437

IUPAC2-[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
SMILESCCN1CCN(Cc2cccc(COC3N=CCC(C(C#N)c4nc5cccnc5s4)=N3)c2)CC1
InChIInChI=1S/C26H29N7OS/c1-2-32-11-13-33(14-12-32)17-19-5-3-6-20(15-19)18-34-26-29-10-8-22(31-26)21(16-27)24-30-23-7-4-9-28-25(23)35-24/h3-7,9-10,15,21,26H,2,8,11-14,17-18H2,1H3
InChIKeyRCPVRGXMAAMAAU-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.85
Rot. Bonds8

About 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

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 (PubChem CID 123657437) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123657437
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC Name2-[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
SMILESCCN1CCN(Cc2cccc(COC3N=CCC(C(C#N)c4nc5cccnc5s4)=N3)c2)CC1
InChIInChI=1S/C26H29N7OS/c1-2-32-11-13-33(14-12-32)17-19-5-3-6-20(15-19)18-34-26-29-10-8-22(31-26)21(16-27)24-30-23-7-4-9-28-25(23)35-24/h3-7,9-10,15,21,26H,2,8,11-14,17-18H2,1H3
InChIKeyRCPVRGXMAAMAAU-UHFFFAOYSA-N
XLogP3.85
TPSA90.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(Cc2cccc(COC3N=CCC(C(C#N)c4nc5cccnc5s4)=N3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is RCPVRGXMAAMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-2-32-11-13-33(14-12-32)17-19-5-3-6-20(15-19)18-34-26-29-10-8-22(31-26)21(16-27)24-30-23-7-4-9-28-25(23)35-24/h3-7,9-10,15,21,26H,2,8,11-14,17-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 487.63 g/mol, XLogP of 3.85, 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]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is sourced from PubChem (CID 123657437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).