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

C27H28N6O3 — CID 71603114

IUPACN-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H28N6O3/c1-33(2)15-16-36-22-9-7-21(8-10-22)30-26(34)19-6-11-25(35-3)24(17-19)32-27-29-14-12-23(31-27)20-5-4-13-28-18-20/h4-14,17-18H,15-16H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyNFLXEOXSZWSZGF-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.48
Rot. Bonds10

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

N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 71603114) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID71603114
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC NameN-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H28N6O3/c1-33(2)15-16-36-22-9-7-21(8-10-22)30-26(34)19-6-11-25(35-3)24(17-19)32-27-29-14-12-23(31-27)20-5-4-13-28-18-20/h4-14,17-18H,15-16H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyNFLXEOXSZWSZGF-UHFFFAOYSA-N
XLogP4.48
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 71603114) is N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is COc1ccc(C(=O)Nc2ccc(OCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is NFLXEOXSZWSZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-33(2)15-16-36-22-9-7-21(8-10-22)30-26(34)19-6-11-25(35-3)24(17-19)32-27-29-14-12-23(31-27)20-5-4-13-28-18-20/h4-14,17-18H,15-16H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 484.56 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 71603114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).