(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

C30H29ClN8O3 — CID 139474123

IUPAC(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one
SMILESCC(C)N(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c21
InChIInChI=1S/C30H29ClN8O3/c1-19(2)37(3)11-4-5-27(40)38-13-14-41-29-24(38)8-7-23-28(29)30(34-17-32-23)36-20-6-9-25(22(31)15-20)42-21-10-12-39-26(16-21)33-18-35-39/h4-10,12,15-19H,11,13-14H2,1-3H3,(H,32,34,36)/b5-4+
InChIKeyUNBCBZVWKQVJMR-SNAWJCMRSA-N
MW585.07 g/mol
LogP5.48
Rot. Bonds8

About (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one (PubChem CID 139474123) has the molecular formula C30H29ClN8O3 and a molecular weight of 585.07 g/mol. Its IUPAC name is (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one
PubChem CID139474123
Molecular FormulaC30H29ClN8O3
Molecular Weight585.07 g/mol
Exact Mass584.21
IUPAC Name(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one
SMILESCC(C)N(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c21
InChIInChI=1S/C30H29ClN8O3/c1-19(2)37(3)11-4-5-27(40)38-13-14-41-29-24(38)8-7-23-28(29)30(34-17-32-23)36-20-6-9-25(22(31)15-20)42-21-10-12-39-26(16-21)33-18-35-39/h4-10,12,15-19H,11,13-14H2,1-3H3,(H,32,34,36)/b5-4+
InChIKeyUNBCBZVWKQVJMR-SNAWJCMRSA-N
XLogP5.48
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?
The IUPAC name of (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one (CID 139474123) is (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?
The canonical SMILES for (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one is CC(C)N(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c21.
What is the InChIKey of (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?
The InChIKey is UNBCBZVWKQVJMR-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H29ClN8O3/c1-19(2)37(3)11-4-5-27(40)38-13-14-41-29-24(38)8-7-23-28(29)30(34-17-32-23)36-20-6-9-25(22(31)15-20)42-21-10-12-39-26(16-21)33-18-35-39/h4-10,12,15-19H,11,13-14H2,1-3H3,(H,32,34,36)/b5-4+.
What are the key properties of (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?
(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one has a molecular weight of 585.07 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one is sourced from PubChem (CID 139474123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).