(E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide

C33H34N8O4 — CID 22122434

IUPAC(E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1)NCCCN1CCOCC1
InChIInChI=1S/C33H34N8O4/c42-30(34-11-4-12-41-13-15-44-16-14-41)9-10-31(43)40-29-19-26-28(20-35-29)36-22-37-33(26)38-25-7-8-27-24(17-25)18-32(39-27)45-21-23-5-2-1-3-6-23/h1-3,5-10,17-20,22,39H,4,11-16,21H2,(H,34,42)(H,35,40,43)(H,36,37,38)/b10-9+
InChIKeyHSXZTPKJJXUJEN-MDZDMXLPSA-N
MW606.69 g/mol
LogP4.16
Rot. Bonds12

About (E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide

(E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide (PubChem CID 22122434) has the molecular formula C33H34N8O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is (E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide
PubChem CID22122434
Molecular FormulaC33H34N8O4
Molecular Weight606.69 g/mol
Exact Mass606.27
IUPAC Name(E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1)NCCCN1CCOCC1
InChIInChI=1S/C33H34N8O4/c42-30(34-11-4-12-41-13-15-44-16-14-41)9-10-31(43)40-29-19-26-28(20-35-29)36-22-37-33(26)38-25-7-8-27-24(17-25)18-32(39-27)45-21-23-5-2-1-3-6-23/h1-3,5-10,17-20,22,39H,4,11-16,21H2,(H,34,42)(H,35,40,43)(H,36,37,38)/b10-9+
InChIKeyHSXZTPKJJXUJEN-MDZDMXLPSA-N
XLogP4.16
TPSA146.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.69
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide?
The IUPAC name of (E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide (CID 22122434) is (E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide.
What is the SMILES notation for (E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide?
The canonical SMILES for (E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide is O=C(/C=C/C(=O)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1)NCCCN1CCOCC1.
What is the InChIKey of (E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide?
The InChIKey is HSXZTPKJJXUJEN-MDZDMXLPSA-N. The full InChI is InChI=1S/C33H34N8O4/c42-30(34-11-4-12-41-13-15-44-16-14-41)9-10-31(43)40-29-19-26-28(20-35-29)36-22-37-33(26)38-25-7-8-27-24(17-25)18-32(39-27)45-21-23-5-2-1-3-6-23/h1-3,5-10,17-20,22,39H,4,11-16,21H2,(H,34,42)(H,35,40,43)(H,36,37,38)/b10-9+.
What are the key properties of (E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide?
(E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide has a molecular weight of 606.69 g/mol, XLogP of 4.16, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide is sourced from PubChem (CID 22122434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).