N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide

C27H24N6O2 — CID 25123233

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C27H24N6O2/c1-3-25(34)30-16-19-7-9-20(10-8-19)26(35)31-22-11-6-18(2)24(15-22)33-27-29-14-12-23(32-27)21-5-4-13-28-17-21/h3-15,17H,1,16H2,2H3,(H,30,34)(H,31,35)(H,29,32,33)
InChIKeyKOFQUECXGWLVGA-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.65
Rot. Bonds8

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 25123233) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID25123233
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C27H24N6O2/c1-3-25(34)30-16-19-7-9-20(10-8-19)26(35)31-22-11-6-18(2)24(15-22)33-27-29-14-12-23(32-27)21-5-4-13-28-17-21/h3-15,17H,1,16H2,2H3,(H,30,34)(H,31,35)(H,29,32,33)
InChIKeyKOFQUECXGWLVGA-UHFFFAOYSA-N
XLogP4.65
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 25123233) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is KOFQUECXGWLVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-3-25(34)30-16-19-7-9-20(10-8-19)26(35)31-22-11-6-18(2)24(15-22)33-27-29-14-12-23(32-27)21-5-4-13-28-17-21/h3-15,17H,1,16H2,2H3,(H,30,34)(H,31,35)(H,29,32,33).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 464.53 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 25123233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).