6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride

C26H21Cl2N5O — CID 46893172

IUPAC6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride
SMILESCl.Nc1cccc(Cn2c(-c3ccc(Oc4ncccn4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C26H20ClN5O.ClH/c27-22-7-2-1-6-21(22)24-14-13-23(32(24)17-19-5-3-8-25(28)31-19)18-9-11-20(12-10-18)33-26-29-15-4-16-30-26;/h1-16H,17H2,(H2,28,31);1H
InChIKeyOBIFJAHYNOSXHZ-UHFFFAOYSA-N
MW490.39 g/mol
LogP6.51
Rot. Bonds6

About 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride

6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride (PubChem CID 46893172) has the molecular formula C26H21Cl2N5O and a molecular weight of 490.39 g/mol. Its IUPAC name is 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride
PubChem CID46893172
Molecular FormulaC26H21Cl2N5O
Molecular Weight490.39 g/mol
Exact Mass489.11
IUPAC Name6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride
SMILESCl.Nc1cccc(Cn2c(-c3ccc(Oc4ncccn4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C26H20ClN5O.ClH/c27-22-7-2-1-6-21(22)24-14-13-23(32(24)17-19-5-3-8-25(28)31-19)18-9-11-20(12-10-18)33-26-29-15-4-16-30-26;/h1-16H,17H2,(H2,28,31);1H
InChIKeyOBIFJAHYNOSXHZ-UHFFFAOYSA-N
XLogP6.51
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride?
The IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride (CID 46893172) is 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride.
What is the SMILES notation for 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride?
The canonical SMILES for 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride is Cl.Nc1cccc(Cn2c(-c3ccc(Oc4ncccn4)cc3)ccc2-c2ccccc2Cl)n1.
What is the InChIKey of 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride?
The InChIKey is OBIFJAHYNOSXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O.ClH/c27-22-7-2-1-6-21(22)24-14-13-23(32(24)17-19-5-3-8-25(28)31-19)18-9-11-20(12-10-18)33-26-29-15-4-16-30-26;/h1-16H,17H2,(H2,28,31);1H.
What are the key properties of 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride?
6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride has a molecular weight of 490.39 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride is sourced from PubChem (CID 46893172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).