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

C23H23N5O — CID 158581051

IUPAC6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESC=CC(=C)N1CC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cn2)C1
InChIInChI=1S/C23H23N5O/c1-3-15(2)28-12-19(13-28)29-22-10-20-21(11-24-22)25-14-26-23(20)27-18-6-4-5-17(9-18)16-7-8-16/h3-6,9-11,14,16,19H,1-2,7-8,12-13H2,(H,25,26,27)
InChIKeyRQVOBYLXILTTKL-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.41
Rot. Bonds7

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

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 158581051) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID158581051
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESC=CC(=C)N1CC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cn2)C1
InChIInChI=1S/C23H23N5O/c1-3-15(2)28-12-19(13-28)29-22-10-20-21(11-24-22)25-14-26-23(20)27-18-6-4-5-17(9-18)16-7-8-16/h3-6,9-11,14,16,19H,1-2,7-8,12-13H2,(H,25,26,27)
InChIKeyRQVOBYLXILTTKL-UHFFFAOYSA-N
XLogP4.41
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243104
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-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 160635211
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-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 155243121
N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxypyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine;methane
CID 158776050
N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3-cyclopropylphenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-(1-methylindazol-7-yl)quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[3-(1,3-oxazol-5-yl)phenyl]quinazolin-4-amine;methane
CID 161035690
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 158022190
(Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one
CID 155243038
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine
CID 157251183
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 157251184

Frequently Asked Questions

What is the IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine (CID 158581051) is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)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-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine is C=CC(=C)N1CC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cn2)C1.
What is the InChIKey of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is RQVOBYLXILTTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-3-15(2)28-12-19(13-28)29-22-10-20-21(11-24-22)25-14-26-23(20)27-18-6-4-5-17(9-18)16-7-8-16/h3-6,9-11,14,16,19H,1-2,7-8,12-13H2,(H,25,26,27).
What are the key properties of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine?
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 385.47 g/mol, XLogP of 4.41, 7 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-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158581051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).