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

C29H27ClN6O4 — CID 143273796

IUPAC2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol
SMILESCC1(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)CC=C(NCCO)C([N+](=O)[O-])=N1
InChIInChI=1S/C29H27ClN6O4/c1-29(13-12-25(33-14-15-37)28(34-29)36(38)39)18-35-26(10-11-27(35)23-4-2-3-5-24(23)30)20-6-8-21(9-7-20)40-22-16-31-19-32-17-22/h2-12,16-17,19,33,37H,13-15,18H2,1H3
InChIKeyQQFGWNBVEVDGLC-UHFFFAOYSA-N
MW559.03 g/mol
LogP5.36
Rot. Bonds9

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

2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol (PubChem CID 143273796) has the molecular formula C29H27ClN6O4 and a molecular weight of 559.03 g/mol. Its IUPAC name is 2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol
PubChem CID143273796
Molecular FormulaC29H27ClN6O4
Molecular Weight559.03 g/mol
Exact Mass558.18
IUPAC Name2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol
SMILESCC1(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)CC=C(NCCO)C([N+](=O)[O-])=N1
InChIInChI=1S/C29H27ClN6O4/c1-29(13-12-25(33-14-15-37)28(34-29)36(38)39)18-35-26(10-11-27(35)23-4-2-3-5-24(23)30)20-6-8-21(9-7-20)40-22-16-31-19-32-17-22/h2-12,16-17,19,33,37H,13-15,18H2,1H3
InChIKeyQQFGWNBVEVDGLC-UHFFFAOYSA-N
XLogP5.36
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.03
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pyrimidin-5-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-yloxy)ethanol
CID 11642048
2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pentyloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-ylamino)ethanol
CID 11684817
6-((2-(2-chlorophenyl)-5-(4-(pyridin-3-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 11719407
2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pyrimidin-5-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-ylamino)ethanol
CID 46884664
3-[[2-Amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol
CID 11627762
4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-pyrrol-1-ylpyrimidin-2-amine
CID 71460913
1-[[4-[(2-Chlorophenyl)methoxy]phenyl]-imidazol-1-yl-methyl]isoquinoline; nitric acid
CID 462522
9-(2-chloro-3,6-difluorobenzyl)-2-{4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b][1,4]diazepine
CID 46202073
[4-[4-(4-Fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol
CID 123536886
N-tert-butyl-3-(2-chlorophenyl)-8-(2-phenylethoxy)imidazo[1,2-a]pyridin-2-amine
CID 172053241
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl pyrazin-2-amine
CID 11329167

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol?
The IUPAC name of 2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol (CID 143273796) is 2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol?
The canonical SMILES for 2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol is CC1(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)CC=C(NCCO)C([N+](=O)[O-])=N1.
What is the InChIKey of 2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol?
The InChIKey is QQFGWNBVEVDGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O4/c1-29(13-12-25(33-14-15-37)28(34-29)36(38)39)18-35-26(10-11-27(35)23-4-2-3-5-24(23)30)20-6-8-21(9-7-20)40-22-16-31-19-32-17-22/h2-12,16-17,19,33,37H,13-15,18H2,1H3.
What are the key properties of 2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol?
2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol has a molecular weight of 559.03 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-methyl-6-nitro-3H-pyridin-5-yl]amino]ethanol is sourced from PubChem (CID 143273796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).