6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride

C53H42Cl3N9O2 — CID 158555734

IUPAC6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride
SMILESCl.Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C27H21ClN4O.C26H20ClN5O.ClH/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-20-5-3-9-27(29)31-20)19-10-12-21(13-11-19)33-22-6-4-16-30-17-22;27-23-6-2-1-5-22(23)25-13-12-24(32(25)16-19-4-3-7-26(28)31-19)18-8-10-20(11-9-18)33-21-14-29-17-30-15-21;/h1-17H,18H2,(H2,29,31);1-15,17H,16H2,(H2,28,31);1H
InChIKeyLNFZIZIIZKLBHX-UHFFFAOYSA-N
MW943.34 g/mol
LogP13.19
Rot. Bonds12

About 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride

6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride (PubChem CID 158555734) has the molecular formula C53H42Cl3N9O2 and a molecular weight of 943.34 g/mol. Its IUPAC name is 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride
PubChem CID158555734
Molecular FormulaC53H42Cl3N9O2
Molecular Weight943.34 g/mol
Exact Mass941.25
IUPAC Name6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride
SMILESCl.Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1
InChIInChI=1S/C27H21ClN4O.C26H20ClN5O.ClH/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-20-5-3-9-27(29)31-20)19-10-12-21(13-11-19)33-22-6-4-16-30-17-22;27-23-6-2-1-5-22(23)25-13-12-24(32(25)16-19-4-3-7-26(28)31-19)18-8-10-20(11-9-18)33-21-14-29-17-30-15-21;/h1-17H,18H2,(H2,29,31);1-15,17H,16H2,(H2,28,31);1H
InChIKeyLNFZIZIIZKLBHX-UHFFFAOYSA-N
XLogP13.19
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.34
LogP ≤ 513.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride with MolForge

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Related Compounds

6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
CID 11561538
6-((2-(2-chlorophenyl)-5-(4-(pyridin-4-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 11576068
2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pyrimidin-5-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-yloxy)ethanol
CID 11642048
6-((2-(2-chlorophenyl)-5-(4-(pyrazin-2-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 11705141
6-((2-(2-chlorophenyl)-5-(4-(pyridin-3-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 11719407
6-((2-(2-chlorophenyl)-5-(4-(pyridin-2-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 46884524
2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pyrimidin-5-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-ylamino)ethanol
CID 46884664
US11420970, Example 224
CID 156073274
US11420970, Example 243
CID 156073389
US11773078, Example 70
CID 146241114
US11773078, Example 75
CID 146241336
2-[1-[[6-[2-Chloro-3-[2-chloro-3-[6-methoxy-5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidine
CID 146206850

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride?
The IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride (CID 158555734) is 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride.
What is the SMILES notation for 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride?
The canonical SMILES for 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride is Cl.Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1.
What is the InChIKey of 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride?
The InChIKey is LNFZIZIIZKLBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O.C26H20ClN5O.ClH/c28-24-8-2-1-7-23(24)26-15-14-25(32(26)18-20-5-3-9-27(29)31-20)19-10-12-21(13-11-19)33-22-6-4-16-30-17-22;27-23-6-2-1-5-22(23)25-13-12-24(32(25)16-19-4-3-7-26(28)31-19)18-8-10-20(11-9-18)33-21-14-29-17-30-15-21;/h1-17H,18H2,(H2,29,31);1-15,17H,16H2,(H2,28,31);1H.
What are the key properties of 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride?
6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride has a molecular weight of 943.34 g/mol, XLogP of 13.19, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine;hydrochloride is sourced from PubChem (CID 158555734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).