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

C27H24N8O2 — CID 176949786

IUPACN-[(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
SMILESC=CC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4cnc5c(c4)ncn5C)c(C)c3)c2n1
InChIInChI=1S/C27H24N8O2/c1-4-24(36)28-11-5-6-18-7-9-21-25(33-18)26(31-15-30-21)34-19-8-10-23(17(2)12-19)37-20-13-22-27(29-14-20)35(3)16-32-22/h4-10,12-16H,1,11H2,2-3H3,(H,28,36)(H,30,31,34)/b6-5+
InChIKeyZBPFSDNDPZEQJA-AATRIKPKSA-N
MW492.54 g/mol
LogP4.47
Rot. Bonds8

About 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

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 (PubChem CID 176949786) has the molecular formula C27H24N8O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176949786
Molecular FormulaC27H24N8O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC NameN-[(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
SMILESC=CC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4cnc5c(c4)ncn5C)c(C)c3)c2n1
InChIInChI=1S/C27H24N8O2/c1-4-24(36)28-11-5-6-18-7-9-21-25(33-18)26(31-15-30-21)34-19-8-10-23(17(2)12-19)37-20-13-22-27(29-14-20)35(3)16-32-22/h4-10,12-16H,1,11H2,2-3H3,(H,28,36)(H,30,31,34)/b6-5+
InChIKeyZBPFSDNDPZEQJA-AATRIKPKSA-N
XLogP4.47
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
CID 170984032
N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine
CID 158530798
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
1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 170984021
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-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 166544386
1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one
CID 166543986
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
2-ethoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 69115903
N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
CID 154981126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4cnc5c(c4)ncn5C)c(C)c3)c2n1.
What is the InChIKey of 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?
The InChIKey is ZBPFSDNDPZEQJA-AATRIKPKSA-N. The full InChI is InChI=1S/C27H24N8O2/c1-4-24(36)28-11-5-6-18-7-9-21-25(33-18)26(31-15-30-21)34-19-8-10-23(17(2)12-19)37-20-13-22-27(29-14-20)35(3)16-32-22/h4-10,12-16H,1,11H2,2-3H3,(H,28,36)(H,30,31,34)/b6-5+.
What are the key properties of 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?
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 has a molecular weight of 492.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176949786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).