N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C28H30N6O3 — CID 71603113

IUPACN-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H30N6O3/c1-34(2)16-5-17-37-23-10-8-22(9-11-23)31-27(35)20-7-12-26(36-3)25(18-20)33-28-30-15-13-24(32-28)21-6-4-14-29-19-21/h4,6-15,18-19H,5,16-17H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyAXCUTSXYMWKWEA-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.87
Rot. Bonds11

About N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 71603113) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID71603113
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H30N6O3/c1-34(2)16-5-17-37-23-10-8-22(9-11-23)31-27(35)20-7-12-26(36-3)25(18-20)33-28-30-15-13-24(32-28)21-6-4-14-29-19-21/h4,6-15,18-19H,5,16-17H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyAXCUTSXYMWKWEA-UHFFFAOYSA-N
XLogP4.87
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
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-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 71603113) is N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is COc1ccc(C(=O)Nc2ccc(OCCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is AXCUTSXYMWKWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-34(2)16-5-17-37-23-10-8-22(9-11-23)31-27(35)20-7-12-26(36-3)25(18-20)33-28-30-15-13-24(32-28)21-6-4-14-29-19-21/h4,6-15,18-19H,5,16-17H2,1-3H3,(H,31,35)(H,30,32,33).
What are the key properties of N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 498.59 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 71603113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).