3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride

C29H24ClN5O2 — CID 44532627

IUPAC3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride
SMILESCl.O=C(Nc1ccccc1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C29H23N5O2.ClH/c35-28(32-22-9-3-1-4-10-22)21-8-7-11-24(20-21)33-29-30-19-18-27(34-29)31-23-14-16-26(17-15-23)36-25-12-5-2-6-13-25;/h1-20H,(H,32,35)(H2,30,31,33,34);1H
InChIKeyGKBBADWWPSJHRD-UHFFFAOYSA-N
MW510.00 g/mol
LogP7.43
Rot. Bonds8

About 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride

3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride (PubChem CID 44532627) has the molecular formula C29H24ClN5O2 and a molecular weight of 510.00 g/mol. Its IUPAC name is 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride
PubChem CID44532627
Molecular FormulaC29H24ClN5O2
Molecular Weight510.00 g/mol
Exact Mass509.16
IUPAC Name3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride
SMILESCl.O=C(Nc1ccccc1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C29H23N5O2.ClH/c35-28(32-22-9-3-1-4-10-22)21-8-7-11-24(20-21)33-29-30-19-18-27(34-29)31-23-14-16-26(17-15-23)36-25-12-5-2-6-13-25;/h1-20H,(H,32,35)(H2,30,31,33,34);1H
InChIKeyGKBBADWWPSJHRD-UHFFFAOYSA-N
XLogP7.43
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride?
The IUPAC name of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride (CID 44532627) is 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride?
The canonical SMILES for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride is Cl.O=C(Nc1ccccc1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.
What is the InChIKey of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride?
The InChIKey is GKBBADWWPSJHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2.ClH/c35-28(32-22-9-3-1-4-10-22)21-8-7-11-24(20-21)33-29-30-19-18-27(34-29)31-23-14-16-26(17-15-23)36-25-12-5-2-6-13-25;/h1-20H,(H,32,35)(H2,30,31,33,34);1H.
What are the key properties of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride?
3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride has a molecular weight of 510.00 g/mol, XLogP of 7.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-phenylbenzamide;hydrochloride is sourced from PubChem (CID 44532627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).