6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine

C20H16Cl2FN5O — CID 160635211

IUPAC6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESC=CC(=C)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cn2)C1
InChIInChI=1S/C20H16Cl2FN5O/c1-3-11(2)28-8-12(9-28)29-17-6-13-16(7-24-17)25-10-26-20(13)27-15-5-4-14(21)18(22)19(15)23/h3-7,10,12H,1-2,8-9H2,(H,25,26,27)
InChIKeyVMJRBZDQDJLDGU-UHFFFAOYSA-N
MW432.29 g/mol
LogP4.98
Rot. Bonds6

About 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 160635211) has the molecular formula C20H16Cl2FN5O and a molecular weight of 432.29 g/mol. Its IUPAC name is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID160635211
Molecular FormulaC20H16Cl2FN5O
Molecular Weight432.29 g/mol
Exact Mass431.07
IUPAC Name6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESC=CC(=C)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cn2)C1
InChIInChI=1S/C20H16Cl2FN5O/c1-3-11(2)28-8-12(9-28)29-17-6-13-16(7-24-17)25-10-26-20(13)27-15-5-4-14(21)18(22)19(15)23/h3-7,10,12H,1-2,8-9H2,(H,25,26,27)
InChIKeyVMJRBZDQDJLDGU-UHFFFAOYSA-N
XLogP4.98
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 158648773
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 158581051
1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 155243121
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
CID 155267527
1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride
CID 162325377
1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242986
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 155266906
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167487871
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 167487570
6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
CID 167487622

Frequently Asked Questions

What is the IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine (CID 160635211) is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine is C=CC(=C)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cn2)C1.
What is the InChIKey of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is VMJRBZDQDJLDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN5O/c1-3-11(2)28-8-12(9-28)29-17-6-13-16(7-24-17)25-10-26-20(13)27-15-5-4-14(21)18(22)19(15)23/h3-7,10,12H,1-2,8-9H2,(H,25,26,27).
What are the key properties of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine?
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 432.29 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160635211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).