2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol

C28H24ClN5O3 — CID 11642048

IUPAC2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol
SMILESNc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO
InChIInChI=1S/C28H24ClN5O3/c29-24-4-2-1-3-23(24)26-11-10-25(19-5-8-21(9-6-19)37-22-15-31-18-32-16-22)34(26)17-20-7-12-27(28(30)33-20)36-14-13-35/h1-12,15-16,18,35H,13-14,17H2,(H2,30,33)
InChIKeyBWTCKKGQSUGPNA-UHFFFAOYSA-N
MW513.99 g/mol
LogP5.45
Rot. Bonds9

About 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol

2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol (PubChem CID 11642048) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol
PubChem CID11642048
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC Name2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol
SMILESNc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO
InChIInChI=1S/C28H24ClN5O3/c29-24-4-2-1-3-23(24)26-11-10-25(19-5-8-21(9-6-19)37-22-15-31-18-32-16-22)34(26)17-20-7-12-27(28(30)33-20)36-14-13-35/h1-12,15-16,18,35H,13-14,17H2,(H2,30,33)
InChIKeyBWTCKKGQSUGPNA-UHFFFAOYSA-N
XLogP5.45
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol (CID 11642048) is 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol is Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO.
What is the InChIKey of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol?
The InChIKey is BWTCKKGQSUGPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c29-24-4-2-1-3-23(24)26-11-10-25(19-5-8-21(9-6-19)37-22-15-31-18-32-16-22)34(26)17-20-7-12-27(28(30)33-20)36-14-13-35/h1-12,15-16,18,35H,13-14,17H2,(H2,30,33).
What are the key properties of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol?
2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol has a molecular weight of 513.99 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol is sourced from PubChem (CID 11642048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).