5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide

C29H31BrClN5O2 — CID 155479322

IUPAC5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(Cc1cccc(C2=CC=NC(C)(NCCc3ccc(O)c(Cl)c3)N2)c1)C(=O)c1cncc(Br)c1
InChIInChI=1S/C29H31BrClN5O2/c1-19(2)36(28(38)23-15-24(30)17-32-16-23)18-21-5-4-6-22(13-21)26-10-12-34-29(3,35-26)33-11-9-20-7-8-27(37)25(31)14-20/h4-8,10,12-17,19,33,35,37H,9,11,18H2,1-3H3
InChIKeyHVTRCQXKAZTKAG-UHFFFAOYSA-N
MW596.96 g/mol
LogP5.77
Rot. Bonds9

About 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide

5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 155479322) has the molecular formula C29H31BrClN5O2 and a molecular weight of 596.96 g/mol. Its IUPAC name is 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
PubChem CID155479322
Molecular FormulaC29H31BrClN5O2
Molecular Weight596.96 g/mol
Exact Mass595.13
IUPAC Name5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(Cc1cccc(C2=CC=NC(C)(NCCc3ccc(O)c(Cl)c3)N2)c1)C(=O)c1cncc(Br)c1
InChIInChI=1S/C29H31BrClN5O2/c1-19(2)36(28(38)23-15-24(30)17-32-16-23)18-21-5-4-6-22(13-21)26-10-12-34-29(3,35-26)33-11-9-20-7-8-27(37)25(31)14-20/h4-8,10,12-17,19,33,35,37H,9,11,18H2,1-3H3
InChIKeyHVTRCQXKAZTKAG-UHFFFAOYSA-N
XLogP5.77
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.96
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide (CID 155479322) is 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide is CC(C)N(Cc1cccc(C2=CC=NC(C)(NCCc3ccc(O)c(Cl)c3)N2)c1)C(=O)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is HVTRCQXKAZTKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrClN5O2/c1-19(2)36(28(38)23-15-24(30)17-32-16-23)18-21-5-4-6-22(13-21)26-10-12-34-29(3,35-26)33-11-9-20-7-8-27(37)25(31)14-20/h4-8,10,12-17,19,33,35,37H,9,11,18H2,1-3H3.
What are the key properties of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?
5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 596.96 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-2-methyl-1H-pyrimidin-6-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 155479322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).