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

C25H20N6O2 — CID 57340683

IUPAC3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
InChIInChI=1S/C25H20N6O2/c1-2-23(32)28-21-7-3-5-17(15-21)24(33)29-19-8-10-20(11-9-19)30-25-27-14-12-22(31-25)18-6-4-13-26-16-18/h2-16H,1H2,(H,28,32)(H,29,33)(H,27,30,31)
InChIKeyLUFRTLQRKNBFAZ-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.66
Rot. Bonds7

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

3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 57340683) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID57340683
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Name3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
InChIInChI=1S/C25H20N6O2/c1-2-23(32)28-21-7-3-5-17(15-21)24(33)29-19-8-10-20(11-9-19)30-25-27-14-12-22(31-25)18-6-4-13-26-16-18/h2-16H,1H2,(H,28,32)(H,29,33)(H,27,30,31)
InChIKeyLUFRTLQRKNBFAZ-UHFFFAOYSA-N
XLogP4.66
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.66
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 3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 57340683) is 3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1.
What is the InChIKey of 3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is LUFRTLQRKNBFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-2-23(32)28-21-7-3-5-17(15-21)24(33)29-19-8-10-20(11-9-19)30-25-27-14-12-22(31-25)18-6-4-13-26-16-18/h2-16H,1H2,(H,28,32)(H,29,33)(H,27,30,31).
What are the key properties of 3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 436.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 57340683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).