(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one

C32H34ClN7O3 — CID 139474122

IUPAC(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one
SMILESC[C@H]1CN(C)CCN1C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C32H34ClN7O3/c1-22-19-38(2)14-15-39(22)13-5-7-29(41)40-16-17-42-31-27(40)10-9-26-30(31)32(36-21-35-26)37-23-8-11-28(25(33)18-23)43-20-24-6-3-4-12-34-24/h3-12,18,21-22H,13-17,19-20H2,1-2H3,(H,35,36,37)/b7-5+/t22-/m0/s1
InChIKeyLTRVZHROBLZOSJ-HVPBSWBLSA-N
MW600.12 g/mol
LogP4.92
Rot. Bonds8

About (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one

(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one (PubChem CID 139474122) has the molecular formula C32H34ClN7O3 and a molecular weight of 600.12 g/mol. Its IUPAC name is (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one
PubChem CID139474122
Molecular FormulaC32H34ClN7O3
Molecular Weight600.12 g/mol
Exact Mass599.24
IUPAC Name(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one
SMILESC[C@H]1CN(C)CCN1C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C32H34ClN7O3/c1-22-19-38(2)14-15-39(22)13-5-7-29(41)40-16-17-42-31-27(40)10-9-26-30(31)32(36-21-35-26)37-23-8-11-28(25(33)18-23)43-20-24-6-3-4-12-34-24/h3-12,18,21-22H,13-17,19-20H2,1-2H3,(H,35,36,37)/b7-5+/t22-/m0/s1
InChIKeyLTRVZHROBLZOSJ-HVPBSWBLSA-N
XLogP4.92
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.12
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]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-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one (CID 139474122) is (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one is C[C@H]1CN(C)CCN1C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21.
What is the InChIKey of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is LTRVZHROBLZOSJ-HVPBSWBLSA-N. The full InChI is InChI=1S/C32H34ClN7O3/c1-22-19-38(2)14-15-39(22)13-5-7-29(41)40-16-17-42-31-27(40)10-9-26-30(31)32(36-21-35-26)37-23-8-11-28(25(33)18-23)43-20-24-6-3-4-12-34-24/h3-12,18,21-22H,13-17,19-20H2,1-2H3,(H,35,36,37)/b7-5+/t22-/m0/s1.
What are the key properties of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one?
(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 600.12 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[(2S)-2,4-dimethylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 139474122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).