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

C26H22N6O2 — CID 25128184

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C26H22N6O2/c1-3-24(33)29-20-10-7-18(8-11-20)25(34)30-21-9-6-17(2)23(15-21)32-26-28-14-12-22(31-26)19-5-4-13-27-16-19/h3-16H,1H2,2H3,(H,29,33)(H,30,34)(H,28,31,32)
InChIKeyOBVGUGMMQRPNKS-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.97
Rot. Bonds7

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

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 25128184) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
PubChem CID25128184
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C26H22N6O2/c1-3-24(33)29-20-10-7-18(8-11-20)25(34)30-21-9-6-17(2)23(15-21)32-26-28-14-12-22(31-26)19-5-4-13-27-16-19/h3-16H,1H2,2H3,(H,29,33)(H,30,34)(H,28,31,32)
InChIKeyOBVGUGMMQRPNKS-UHFFFAOYSA-N
XLogP4.97
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.97
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)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 25128184) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(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)benzamide?
The InChIKey is OBVGUGMMQRPNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-3-24(33)29-20-10-7-18(8-11-20)25(34)30-21-9-6-17(2)23(15-21)32-26-28-14-12-22(31-26)19-5-4-13-27-16-19/h3-16H,1H2,2H3,(H,29,33)(H,30,34)(H,28,31,32).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 450.50 g/mol, XLogP of 4.97, 7 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)benzamide is sourced from PubChem (CID 25128184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).