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

C32H33N9O3 — CID 139474138

IUPAC(E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
SMILESCc1cc(Nc2ncnc3ccc4c(c23)OCCN4C(=O)/C=C/CN2CCN(C)CC2)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C32H33N9O3/c1-22-18-23(5-8-27(22)44-24-9-11-41-28(19-24)34-21-36-41)37-32-30-25(33-20-35-32)6-7-26-31(30)43-17-16-40(26)29(42)4-3-10-39-14-12-38(2)13-15-39/h3-9,11,18-21H,10,12-17H2,1-2H3,(H,33,35,37)/b4-3+
InChIKeyZXZUTCWGEKUAAA-ONEGZZNKSA-N
MW591.68 g/mol
LogP4.05
Rot. Bonds7

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

(E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (PubChem CID 139474138) has the molecular formula C32H33N9O3 and a molecular weight of 591.68 g/mol. Its IUPAC name is (E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
PubChem CID139474138
Molecular FormulaC32H33N9O3
Molecular Weight591.68 g/mol
Exact Mass591.27
IUPAC Name(E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
SMILESCc1cc(Nc2ncnc3ccc4c(c23)OCCN4C(=O)/C=C/CN2CCN(C)CC2)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C32H33N9O3/c1-22-18-23(5-8-27(22)44-24-9-11-41-28(19-24)34-21-36-41)37-32-30-25(33-20-35-32)6-7-26-31(30)43-17-16-40(26)29(42)4-3-10-39-14-12-38(2)13-15-39/h3-9,11,18-21H,10,12-17H2,1-2H3,(H,33,35,37)/b4-3+
InChIKeyZXZUTCWGEKUAAA-ONEGZZNKSA-N
XLogP4.05
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (CID 139474138) is (E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one is Cc1cc(Nc2ncnc3ccc4c(c23)OCCN4C(=O)/C=C/CN2CCN(C)CC2)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of (E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The InChIKey is ZXZUTCWGEKUAAA-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H33N9O3/c1-22-18-23(5-8-27(22)44-24-9-11-41-28(19-24)34-21-36-41)37-32-30-25(33-20-35-32)6-7-26-31(30)43-17-16-40(26)29(42)4-3-10-39-14-12-38(2)13-15-39/h3-9,11,18-21H,10,12-17H2,1-2H3,(H,33,35,37)/b4-3+.
What are the key properties of (E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
(E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one has a molecular weight of 591.68 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylpiperazin-1-yl)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one is sourced from PubChem (CID 139474138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).