2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile

C25H25N7O — CID 145213645

IUPAC2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile
SMILESC=C(C1=C(N(C)C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2CC)cc1)c1cncnc1
InChIInChI=1S/C25H25N7O/c1-5-21-30-10-11-32(21)19-8-6-17(7-9-19)23-20(12-26)24(27)33-25(31(3)4)22(23)16(2)18-13-28-15-29-14-18/h6-11,13-15,23H,2,5,27H2,1,3-4H3
InChIKeyXUFGUVGLVKEBJC-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.52
Rot. Bonds6

About 2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile

2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile (PubChem CID 145213645) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile
PubChem CID145213645
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile
SMILESC=C(C1=C(N(C)C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2CC)cc1)c1cncnc1
InChIInChI=1S/C25H25N7O/c1-5-21-30-10-11-32(21)19-8-6-17(7-9-19)23-20(12-26)24(27)33-25(31(3)4)22(23)16(2)18-13-28-15-29-14-18/h6-11,13-15,23H,2,5,27H2,1,3-4H3
InChIKeyXUFGUVGLVKEBJC-UHFFFAOYSA-N
XLogP3.52
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile (CID 145213645) is 2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile is C=C(C1=C(N(C)C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2CC)cc1)c1cncnc1.
What is the InChIKey of 2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile?
The InChIKey is XUFGUVGLVKEBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-5-21-30-10-11-32(21)19-8-6-17(7-9-19)23-20(12-26)24(27)33-25(31(3)4)22(23)16(2)18-13-28-15-29-14-18/h6-11,13-15,23H,2,5,27H2,1,3-4H3.
What are the key properties of 2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile?
2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile has a molecular weight of 439.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile is sourced from PubChem (CID 145213645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).