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

C28H27BrClN5O2 — CID 58603565

IUPAC5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1cncc(Br)c1
InChIInChI=1S/C28H27BrClN5O2/c1-18(2)35(27(37)22-14-23(29)16-31-15-22)17-20-4-3-5-21(12-20)25-9-11-33-28(34-25)32-10-8-19-6-7-26(36)24(30)13-19/h3-7,9,11-16,18,36H,8,10,17H2,1-2H3,(H,32,33,34)
InChIKeyNBKOPKUWLNUWJK-UHFFFAOYSA-N
MW580.91 g/mol
LogP6.37
Rot. Bonds9

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

5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 58603565) has the molecular formula C28H27BrClN5O2 and a molecular weight of 580.91 g/mol. Its IUPAC name is 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
PubChem CID58603565
Molecular FormulaC28H27BrClN5O2
Molecular Weight580.91 g/mol
Exact Mass579.10
IUPAC Name5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1cncc(Br)c1
InChIInChI=1S/C28H27BrClN5O2/c1-18(2)35(27(37)22-14-23(29)16-31-15-22)17-20-4-3-5-21(12-20)25-9-11-33-28(34-25)32-10-8-19-6-7-26(36)24(30)13-19/h3-7,9,11-16,18,36H,8,10,17H2,1-2H3,(H,32,33,34)
InChIKeyNBKOPKUWLNUWJK-UHFFFAOYSA-N
XLogP6.37
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.91
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide (CID 58603565) is 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-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]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide is CC(C)N(Cc1cccc(-c2ccnc(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]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is NBKOPKUWLNUWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN5O2/c1-18(2)35(27(37)22-14-23(29)16-31-15-22)17-20-4-3-5-21(12-20)25-9-11-33-28(34-25)32-10-8-19-6-7-26(36)24(30)13-19/h3-7,9,11-16,18,36H,8,10,17H2,1-2H3,(H,32,33,34).
What are the key properties of 5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?
5-bromo-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 580.91 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 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]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 58603565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).