3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide

C25H30N6O4 — CID 127031782

IUPAC3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cc(-c3cccnc3)nc(NCCCN3CCOCC3)n2)c1
InChIInChI=1S/C25H30N6O4/c1-33-20-13-19(14-21(15-20)34-2)24(32)29-23-16-22(18-5-3-6-26-17-18)28-25(30-23)27-7-4-8-31-9-11-35-12-10-31/h3,5-6,13-17H,4,7-12H2,1-2H3,(H2,27,28,29,30,32)
InChIKeyQRLGYPJSVIPQKH-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.94
Rot. Bonds10

About 3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide

3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide (PubChem CID 127031782) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide
PubChem CID127031782
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cc(-c3cccnc3)nc(NCCCN3CCOCC3)n2)c1
InChIInChI=1S/C25H30N6O4/c1-33-20-13-19(14-21(15-20)34-2)24(32)29-23-16-22(18-5-3-6-26-17-18)28-25(30-23)27-7-4-8-31-9-11-35-12-10-31/h3,5-6,13-17H,4,7-12H2,1-2H3,(H2,27,28,29,30,32)
InChIKeyQRLGYPJSVIPQKH-UHFFFAOYSA-N
XLogP2.94
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide (CID 127031782) is 3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2cc(-c3cccnc3)nc(NCCCN3CCOCC3)n2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide?
The InChIKey is QRLGYPJSVIPQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-33-20-13-19(14-21(15-20)34-2)24(32)29-23-16-22(18-5-3-6-26-17-18)28-25(30-23)27-7-4-8-31-9-11-35-12-10-31/h3,5-6,13-17H,4,7-12H2,1-2H3,(H2,27,28,29,30,32).
What are the key properties of 3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide?
3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide has a molecular weight of 478.55 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 127031782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).