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

C32H33ClN6O4 — CID 139474136

IUPAC(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1(O)CCN(C/C=C/C(=O)N2CCOc3c2ccc2ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c32)CC1
InChIInChI=1S/C32H33ClN6O4/c1-32(41)11-15-38(16-12-32)14-4-6-28(40)39-17-18-42-30-26(39)9-8-25-29(30)31(36-21-35-25)37-22-7-10-27(24(33)19-22)43-20-23-5-2-3-13-34-23/h2-10,13,19,21,41H,11-12,14-18,20H2,1H3,(H,35,36,37)/b6-4+
InChIKeyTVHGIISEBLUMSI-GQCTYLIASA-N
MW601.11 g/mol
LogP5.13
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-(4-hydroxy-4-methylpiperidin-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-(4-hydroxy-4-methylpiperidin-1-yl)but-2-en-1-one (PubChem CID 139474136) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 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-(4-hydroxy-4-methylpiperidin-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-(4-hydroxy-4-methylpiperidin-1-yl)but-2-en-1-one
PubChem CID139474136
Molecular FormulaC32H33ClN6O4
Molecular Weight601.11 g/mol
Exact Mass600.23
IUPAC Name(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1(O)CCN(C/C=C/C(=O)N2CCOc3c2ccc2ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c32)CC1
InChIInChI=1S/C32H33ClN6O4/c1-32(41)11-15-38(16-12-32)14-4-6-28(40)39-17-18-42-30-26(39)9-8-25-29(30)31(36-21-35-25)37-22-7-10-27(24(33)19-22)43-20-23-5-2-3-13-34-23/h2-10,13,19,21,41H,11-12,14-18,20H2,1H3,(H,35,36,37)/b6-4+
InChIKeyTVHGIISEBLUMSI-GQCTYLIASA-N
XLogP5.13
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 55.13
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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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-(4-hydroxy-4-methylpiperidin-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-(4-hydroxy-4-methylpiperidin-1-yl)but-2-en-1-one (CID 139474136) is (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-hydroxy-4-methylpiperidin-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-(4-hydroxy-4-methylpiperidin-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-(4-hydroxy-4-methylpiperidin-1-yl)but-2-en-1-one is CC1(O)CCN(C/C=C/C(=O)N2CCOc3c2ccc2ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c32)CC1.
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-(4-hydroxy-4-methylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is TVHGIISEBLUMSI-GQCTYLIASA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-32(41)11-15-38(16-12-32)14-4-6-28(40)39-17-18-42-30-26(39)9-8-25-29(30)31(36-21-35-25)37-22-7-10-27(24(33)19-22)43-20-23-5-2-3-13-34-23/h2-10,13,19,21,41H,11-12,14-18,20H2,1H3,(H,35,36,37)/b6-4+.
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-(4-hydroxy-4-methylpiperidin-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-(4-hydroxy-4-methylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 601.11 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 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-(4-hydroxy-4-methylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 139474136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).