(E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

C25H25N7O — CID 134150331

IUPAC(E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cc4ccccn4)cc3)ncnc2cn1
InChIInChI=1S/C25H25N7O/c1-32(2)13-5-7-24(33)31-23-15-21-22(16-27-23)28-17-29-25(21)30-19-10-8-18(9-11-19)14-20-6-3-4-12-26-20/h3-12,15-17H,13-14H2,1-2H3,(H,27,31,33)(H,28,29,30)/b7-5+
InChIKeyJABKEJXCSLSSEV-FNORWQNLSA-N
MW439.52 g/mol
LogP3.81
Rot. Bonds8

About (E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (PubChem CID 134150331) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
PubChem CID134150331
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name(E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cc4ccccn4)cc3)ncnc2cn1
InChIInChI=1S/C25H25N7O/c1-32(2)13-5-7-24(33)31-23-15-21-22(16-27-23)28-17-29-25(21)30-19-10-8-18(9-11-19)14-20-6-3-4-12-26-20/h3-12,15-17H,13-14H2,1-2H3,(H,27,31,33)(H,28,29,30)/b7-5+
InChIKeyJABKEJXCSLSSEV-FNORWQNLSA-N
XLogP3.81
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 91280354
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118700641
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
(E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
CID 146609953
CID 88567720
CID 88567720
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide
CID 50939980
(E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 70856591
(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 42602132
6-N,6-N-dimethyl-4-N-[4-(pyridin-2-ylmethoxy)phenyl]pyrido[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 22112825
[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
CID 51038090
[4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
CID 75603391

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (CID 134150331) is (E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cc4ccccn4)cc3)ncnc2cn1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The InChIKey is JABKEJXCSLSSEV-FNORWQNLSA-N. The full InChI is InChI=1S/C25H25N7O/c1-32(2)13-5-7-24(33)31-23-15-21-22(16-27-23)28-17-29-25(21)30-19-10-8-18(9-11-19)14-20-6-3-4-12-26-20/h3-12,15-17H,13-14H2,1-2H3,(H,27,31,33)(H,28,29,30)/b7-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is sourced from PubChem (CID 134150331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).