N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide

C30H32N6O3 — CID 44532683

IUPACN-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide
SMILESO=C(NCCCN1CCOCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C30H32N6O3/c37-29(31-15-5-17-36-18-20-38-21-19-36)23-6-4-7-25(22-23)34-30-32-16-14-28(35-30)33-24-10-12-27(13-11-24)39-26-8-2-1-3-9-26/h1-4,6-14,16,22H,5,15,17-21H2,(H,31,37)(H2,32,33,34,35)
InChIKeyRGDJRIFMXHLNBX-UHFFFAOYSA-N
MW524.63 g/mol
LogP5.21
Rot. Bonds11

About N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide

N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 44532683) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID44532683
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC NameN-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide
SMILESO=C(NCCCN1CCOCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C30H32N6O3/c37-29(31-15-5-17-36-18-20-38-21-19-36)23-6-4-7-25(22-23)34-30-32-16-14-28(35-30)33-24-10-12-27(13-11-24)39-26-8-2-1-3-9-26/h1-4,6-14,16,22H,5,15,17-21H2,(H,31,37)(H2,32,33,34,35)
InChIKeyRGDJRIFMXHLNBX-UHFFFAOYSA-N
XLogP5.21
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide (CID 44532683) is N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide is O=C(NCCCN1CCOCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is RGDJRIFMXHLNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c37-29(31-15-5-17-36-18-20-38-21-19-36)23-6-4-7-25(22-23)34-30-32-16-14-28(35-30)33-24-10-12-27(13-11-24)39-26-8-2-1-3-9-26/h1-4,6-14,16,22H,5,15,17-21H2,(H,31,37)(H2,32,33,34,35).
What are the key properties of N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide?
N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 524.63 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 44532683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).