(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-(4-methylpiperazin-1-yl)but-2-en-1-one

C31H30ClN9O3 — CID 139474456

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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 139474456) has the molecular formula C31H30ClN9O3 and a molecular weight of 612.09 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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)but-2-en-1-one
• PubChem CID: 139474456
• Molecular Formula: C31H30ClN9O3
• Molecular Weight: 612.09 g/mol
• Exact Mass: 611.22
• 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-(4-methylpiperazin-1-yl)but-2-en-1-one
• SMILES: CN1CCN(C/C=C/C(=O)N2CCOc3c2ccc2ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c32)CC1
• InChI: InChI=1S/C31H30ClN9O3/c1-38-11-13-39(14-12-38)9-2-3-28(42)40-15-16-43-30-25(40)6-5-24-29(30)31(35-19-33-24)37-21-4-7-26(23(32)17-21)44-22-8-10-41-27(18-22)34-20-36-41/h2-8,10,17-20H,9,11-16H2,1H3,(H,33,35,37)/b3-2+
• InChIKey: GQLVZUQGLJXPRP-NSCUHMNNSA-N
• XLogP: 4.39
• TPSA: 113.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.09
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 139474456) 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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)but-2-en-1-one is CN1CCN(C/C=C/C(=O)N2CCOc3c2ccc2ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c32)CC1.

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-(4-methylpiperazin-1-yl)but-2-en-1-one?

The InChIKey is GQLVZUQGLJXPRP-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H30ClN9O3/c1-38-11-13-39(14-12-38)9-2-3-28(42)40-15-16-43-30-25(40)6-5-24-29(30)31(35-19-33-24)37-21-4-7-26(23(32)17-21)44-22-8-10-41-27(18-22)34-20-36-41/h2-8,10,17-20H,9,11-16H2,1H3,(H,33,35,37)/b3-2+.

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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 612.09 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 139474456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).