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

C28H25ClN6O2 — CID 46884664

IUPAC2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol
SMILESNc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO
InChIInChI=1S/C28H25ClN6O2/c29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)37-22-15-31-18-32-16-22)35(27)17-20-7-10-25(28(30)34-20)33-13-14-36/h1-12,15-16,18,33,36H,13-14,17H2,(H2,30,34)
InChIKeyOBJNEXKJNRYAJJ-UHFFFAOYSA-N
MW513.00 g/mol
LogP5.49
Rot. Bonds9

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

2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol (PubChem CID 46884664) has the molecular formula C28H25ClN6O2 and a molecular weight of 513.00 g/mol. Its IUPAC name is 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol
PubChem CID46884664
Molecular FormulaC28H25ClN6O2
Molecular Weight513.00 g/mol
Exact Mass512.17
IUPAC Name2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol
SMILESNc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO
InChIInChI=1S/C28H25ClN6O2/c29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)37-22-15-31-18-32-16-22)35(27)17-20-7-10-25(28(30)34-20)33-13-14-36/h1-12,15-16,18,33,36H,13-14,17H2,(H2,30,34)
InChIKeyOBJNEXKJNRYAJJ-UHFFFAOYSA-N
XLogP5.49
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 55.49
H-Bond Donors ≤ 53
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]amino]ethanol?
The IUPAC name of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol (CID 46884664) is 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]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]amino]ethanol?
The canonical SMILES for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol is Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO.
What is the InChIKey of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol?
The InChIKey is OBJNEXKJNRYAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O2/c29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)37-22-15-31-18-32-16-22)35(27)17-20-7-10-25(28(30)34-20)33-13-14-36/h1-12,15-16,18,33,36H,13-14,17H2,(H2,30,34).
What are the key properties of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol?
2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol has a molecular weight of 513.00 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 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]amino]ethanol is sourced from PubChem (CID 46884664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).