N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide

C28H24N6O3 — CID 176949827

IUPACN-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)C/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc5ocnc5c4)c(C)c3)c2n1
InChIInChI=1S/C28H24N6O3/c1-4-26(35)34(3)13-5-6-19-7-10-22-27(32-19)28(30-16-29-22)33-20-8-11-24(18(2)14-20)37-21-9-12-25-23(15-21)31-17-36-25/h4-12,14-17H,1,13H2,2-3H3,(H,29,30,33)/b6-5+
InChIKeyQSYWKEUDSRIXFA-AATRIKPKSA-N
MW492.54 g/mol
LogP5.67
Rot. Bonds8

About N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide

N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide (PubChem CID 176949827) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide
PubChem CID176949827
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC NameN-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)C/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc5ocnc5c4)c(C)c3)c2n1
InChIInChI=1S/C28H24N6O3/c1-4-26(35)34(3)13-5-6-19-7-10-22-27(32-19)28(30-16-29-22)33-20-8-11-24(18(2)14-20)37-21-9-12-25-23(15-21)31-17-36-25/h4-12,14-17H,1,13H2,2-3H3,(H,29,30,33)/b6-5+
InChIKeyQSYWKEUDSRIXFA-AATRIKPKSA-N
XLogP5.67
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 166029145
N-[4-(1,3-benzoxazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine
CID 58139893
N-[(E)-3-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]prop-2-enamide
CID 176949786
N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide
CID 176949831
2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl acetate
CID 16752578
1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166544246
1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 163899230
1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 175619086
ethyl N-[(Z)-3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 90656920
1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one
CID 177117373
1-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-4-prop-2-enoylpiperazin-2-one
CID 175619088
1-[4-[4-[4-[[2-imino-1-(methylamino)-4-pyridinyl]oxy]-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 175619098

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide?
The IUPAC name of N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide (CID 176949827) is N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide is C=CC(=O)N(C)C/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc5ocnc5c4)c(C)c3)c2n1.
What is the InChIKey of N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide?
The InChIKey is QSYWKEUDSRIXFA-AATRIKPKSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-4-26(35)34(3)13-5-6-19-7-10-22-27(32-19)28(30-16-29-22)33-20-8-11-24(18(2)14-20)37-21-9-12-25-23(15-21)31-17-36-25/h4-12,14-17H,1,13H2,2-3H3,(H,29,30,33)/b6-5+.
What are the key properties of N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide?
N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide has a molecular weight of 492.54 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]-N-methylprop-2-enamide is sourced from PubChem (CID 176949827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).