(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide

C19H18ClFN6O — CID 134150417

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C19H18ClFN6O/c1-27(2)7-3-4-18(28)26-17-9-13-16(10-22-17)23-11-24-19(13)25-12-5-6-15(21)14(20)8-12/h3-6,8-11H,7H2,1-2H3,(H,22,26,28)(H,23,24,25)/b4-3+
InChIKeyGCUYIMVZVRRUPD-ONEGZZNKSA-N
MW400.85 g/mol
LogP3.62
Rot. Bonds6

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

(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 134150417) has the molecular formula C19H18ClFN6O and a molecular weight of 400.85 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID134150417
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C19H18ClFN6O/c1-27(2)7-3-4-18(28)26-17-9-13-16(10-22-17)23-11-24-19(13)25-12-5-6-15(21)14(20)8-12/h3-6,8-11H,7H2,1-2H3,(H,22,26,28)(H,23,24,25)/b4-3+
InChIKeyGCUYIMVZVRRUPD-ONEGZZNKSA-N
XLogP3.62
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide (CID 134150417) is (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is GCUYIMVZVRRUPD-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H18ClFN6O/c1-27(2)7-3-4-18(28)26-17-9-13-16(10-22-17)23-11-24-19(13)25-12-5-6-15(21)14(20)8-12/h3-6,8-11H,7H2,1-2H3,(H,22,26,28)(H,23,24,25)/b4-3+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 400.85 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134150417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).