3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride

C27H22ClN5O2 — CID 44532677

IUPAC3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(Nc2nccc(Nc3ccc(Oc4ccc5ccccc5c4)cc3)n2)c1
InChIInChI=1S/C27H21N5O2.ClH/c28-26(33)20-6-3-7-22(16-20)31-27-29-15-14-25(32-27)30-21-9-12-23(13-10-21)34-24-11-8-18-4-1-2-5-19(18)17-24;/h1-17H,(H2,28,33)(H2,29,30,31,32);1H
InChIKeyBEFILEAXNXHMLQ-UHFFFAOYSA-N
MW483.96 g/mol
LogP6.43
Rot. Bonds7

About 3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride

3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride (PubChem CID 44532677) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
PubChem CID44532677
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(Nc2nccc(Nc3ccc(Oc4ccc5ccccc5c4)cc3)n2)c1
InChIInChI=1S/C27H21N5O2.ClH/c28-26(33)20-6-3-7-22(16-20)31-27-29-15-14-25(32-27)30-21-9-12-23(13-10-21)34-24-11-8-18-4-1-2-5-19(18)17-24;/h1-17H,(H2,28,33)(H2,29,30,31,32);1H
InChIKeyBEFILEAXNXHMLQ-UHFFFAOYSA-N
XLogP6.43
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride?
The IUPAC name of 3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride (CID 44532677) is 3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for 3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride?
The canonical SMILES for 3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride is Cl.NC(=O)c1cccc(Nc2nccc(Nc3ccc(Oc4ccc5ccccc5c4)cc3)n2)c1.
What is the InChIKey of 3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride?
The InChIKey is BEFILEAXNXHMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2.ClH/c28-26(33)20-6-3-7-22(16-20)31-27-29-15-14-25(32-27)30-21-9-12-23(13-10-21)34-24-11-8-18-4-1-2-5-19(18)17-24;/h1-17H,(H2,28,33)(H2,29,30,31,32);1H.
What are the key properties of 3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride?
3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride has a molecular weight of 483.96 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-naphthalen-2-yloxyanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 44532677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).