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

C33H33N7O5 — CID 22122517

IUPAC3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate
SMILESO=C(/C=C/C(=O)OCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1
InChIInChI=1S/C33H33N7O5/c41-30(9-10-32(42)44-14-4-11-40-12-15-43-16-13-40)39-29-19-26-28(20-34-29)35-22-36-33(26)37-25-7-8-27-24(17-25)18-31(38-27)45-21-23-5-2-1-3-6-23/h1-3,5-10,17-20,22,38H,4,11-16,21H2,(H,34,39,41)(H,35,36,37)/b10-9+
InChIKeyFFKIITXEOILDQB-MDZDMXLPSA-N
MW607.67 g/mol
LogP4.59
Rot. Bonds12

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

3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate (PubChem CID 22122517) has the molecular formula C33H33N7O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate
PubChem CID22122517
Molecular FormulaC33H33N7O5
Molecular Weight607.67 g/mol
Exact Mass607.25
IUPAC Name3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate
SMILESO=C(/C=C/C(=O)OCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1
InChIInChI=1S/C33H33N7O5/c41-30(9-10-32(42)44-14-4-11-40-12-15-43-16-13-40)39-29-19-26-28(20-34-29)35-22-36-33(26)37-25-7-8-27-24(17-25)18-31(38-27)45-21-23-5-2-1-3-6-23/h1-3,5-10,17-20,22,38H,4,11-16,21H2,(H,34,39,41)(H,35,36,37)/b10-9+
InChIKeyFFKIITXEOILDQB-MDZDMXLPSA-N
XLogP4.59
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate?
The IUPAC name of 3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate (CID 22122517) is 3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate.
What is the SMILES notation for 3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate?
The canonical SMILES for 3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate is O=C(/C=C/C(=O)OCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1.
What is the InChIKey of 3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate?
The InChIKey is FFKIITXEOILDQB-MDZDMXLPSA-N. The full InChI is InChI=1S/C33H33N7O5/c41-30(9-10-32(42)44-14-4-11-40-12-15-43-16-13-40)39-29-19-26-28(20-34-29)35-22-36-33(26)37-25-7-8-27-24(17-25)18-31(38-27)45-21-23-5-2-1-3-6-23/h1-3,5-10,17-20,22,38H,4,11-16,21H2,(H,34,39,41)(H,35,36,37)/b10-9+.
What are the key properties of 3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate?
3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate has a molecular weight of 607.67 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate is sourced from PubChem (CID 22122517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).