1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

C34H36N8O4 — CID 46884069

IUPAC1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCN1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)CC1
InChIInChI=1S/C34H36N8O4/c1-39-14-16-42(17-15-39)33(44)22-8-12-41(13-9-22)27-7-11-36-32-30(27)23(21-40(32)2)18-29-31(43)26-19-24(5-6-28(26)46-29)37-34(45)38-25-4-3-10-35-20-25/h3-7,10-11,18-22H,8-9,12-17H2,1-2H3,(H2,37,38,45)/b29-18-
InChIKeyRCAXJYSRJFGCEJ-MIXAMLLLSA-N
MW620.71 g/mol
LogP4.22
Rot. Bonds5

About 1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 46884069) has the molecular formula C34H36N8O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is 1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
PubChem CID46884069
Molecular FormulaC34H36N8O4
Molecular Weight620.71 g/mol
Exact Mass620.29
IUPAC Name1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCN1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)CC1
InChIInChI=1S/C34H36N8O4/c1-39-14-16-42(17-15-39)33(44)22-8-12-41(13-9-22)27-7-11-36-32-30(27)23(21-40(32)2)18-29-31(43)26-19-24(5-6-28(26)46-29)37-34(45)38-25-4-3-10-35-20-25/h3-7,10-11,18-22H,8-9,12-17H2,1-2H3,(H2,37,38,45)/b29-18-
InChIKeyRCAXJYSRJFGCEJ-MIXAMLLLSA-N
XLogP4.22
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.71
LogP ≤ 54.22
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 1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 46884069) is 1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is CN1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)CC1.
What is the InChIKey of 1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The InChIKey is RCAXJYSRJFGCEJ-MIXAMLLLSA-N. The full InChI is InChI=1S/C34H36N8O4/c1-39-14-16-42(17-15-39)33(44)22-8-12-41(13-9-22)27-7-11-36-32-30(27)23(21-40(32)2)18-29-31(43)26-19-24(5-6-28(26)46-29)37-34(45)38-25-4-3-10-35-20-25/h3-7,10-11,18-22H,8-9,12-17H2,1-2H3,(H2,37,38,45)/b29-18-.
What are the key properties of 1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea has a molecular weight of 620.71 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[[1-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46884069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).