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

C29H32N6O3 — CID 71603115

IUPACN-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCCN(CC)CCOc1ccc(NC(=O)c2ccc(OC)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C29H32N6O3/c1-4-35(5-2)17-18-38-24-11-9-23(10-12-24)32-28(36)21-8-13-27(37-3)26(19-21)34-29-31-16-14-25(33-29)22-7-6-15-30-20-22/h6-16,19-20H,4-5,17-18H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyKJIJJDDZGNJZBA-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.26
Rot. Bonds12

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

N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 71603115) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID71603115
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCCN(CC)CCOc1ccc(NC(=O)c2ccc(OC)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C29H32N6O3/c1-4-35(5-2)17-18-38-24-11-9-23(10-12-24)32-28(36)21-8-13-27(37-3)26(19-21)34-29-31-16-14-25(33-29)22-7-6-15-30-20-22/h6-16,19-20H,4-5,17-18H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyKJIJJDDZGNJZBA-UHFFFAOYSA-N
XLogP5.26
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 71603115) is N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is CCN(CC)CCOc1ccc(NC(=O)c2ccc(OC)c(Nc3nccc(-c4cccnc4)n3)c2)cc1.
What is the InChIKey of N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is KJIJJDDZGNJZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-4-35(5-2)17-18-38-24-11-9-23(10-12-24)32-28(36)21-8-13-27(37-3)26(19-21)34-29-31-16-14-25(33-29)22-7-6-15-30-20-22/h6-16,19-20H,4-5,17-18H2,1-3H3,(H,32,36)(H,31,33,34).
What are the key properties of N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 512.61 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 71603115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).