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

C29H30ClN5O2 — CID 58603586

IUPACN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)C(C)C)c1
InChIInChI=1S/C29H30ClN5O2/c1-19(2)35(28(37)24-13-20(3)16-31-17-24)18-22-5-4-6-23(14-22)26-10-12-33-29(34-26)32-11-9-21-7-8-27(36)25(30)15-21/h4-8,10,12-17,19,36H,9,11,18H2,1-3H3,(H,32,33,34)
InChIKeyJCXDERJHNWNCQT-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.91
Rot. Bonds9

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

N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 58603586) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide
PubChem CID58603586
Molecular FormulaC29H30ClN5O2
Molecular Weight516.05 g/mol
Exact Mass515.21
IUPAC NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)C(C)C)c1
InChIInChI=1S/C29H30ClN5O2/c1-19(2)35(28(37)24-13-20(3)16-31-17-24)18-22-5-4-6-23(14-22)26-10-12-33-29(34-26)32-11-9-21-7-8-27(36)25(30)15-21/h4-8,10,12-17,19,36H,9,11,18H2,1-3H3,(H,32,33,34)
InChIKeyJCXDERJHNWNCQT-UHFFFAOYSA-N
XLogP5.91
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide (CID 58603586) is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide is Cc1cncc(C(=O)N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)C(C)C)c1.
What is the InChIKey of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is JCXDERJHNWNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-19(2)35(28(37)24-13-20(3)16-31-17-24)18-22-5-4-6-23(14-22)26-10-12-33-29(34-26)32-11-9-21-7-8-27(36)25(30)15-21/h4-8,10,12-17,19,36H,9,11,18H2,1-3H3,(H,32,33,34).
What are the key properties of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide?
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 516.05 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 58603586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).