ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate

C30H28N4O3 — CID 127024181

IUPACethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cccc([C@H](C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)c1
InChIInChI=1S/C30H28N4O3/c1-5-36-30(35)25-12-24(15-31-16-25)22-8-6-7-21(11-22)19(3)32-29-14-27(33-20(4)34-29)23-9-10-28-26(13-23)18(2)17-37-28/h6-17,19H,5H2,1-4H3,(H,32,33,34)/t19-/m0/s1
InChIKeyLMNAZVMARLCIRG-IBGZPJMESA-N
MW492.58 g/mol
LogP6.92
Rot. Bonds7

About ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate

ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate (PubChem CID 127024181) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate
PubChem CID127024181
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Nameethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cccc([C@H](C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)c1
InChIInChI=1S/C30H28N4O3/c1-5-36-30(35)25-12-24(15-31-16-25)22-8-6-7-21(11-22)19(3)32-29-14-27(33-20(4)34-29)23-9-10-28-26(13-23)18(2)17-37-28/h6-17,19H,5H2,1-4H3,(H,32,33,34)/t19-/m0/s1
InChIKeyLMNAZVMARLCIRG-IBGZPJMESA-N
XLogP6.92
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127037327
N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127024429
N-[(1S)-1-[3-(6-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 71464873
N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123540314
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine
CID 175860654
6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(5-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127024526
N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123252300
2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde
CID 146486584
4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol
CID 146486416
N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 175181073
6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 127035529
6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
CID 175167908

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate (CID 127024181) is ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cccc([C@H](C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)c1.
What is the InChIKey of ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate?
The InChIKey is LMNAZVMARLCIRG-IBGZPJMESA-N. The full InChI is InChI=1S/C30H28N4O3/c1-5-36-30(35)25-12-24(15-31-16-25)22-8-6-7-21(11-22)19(3)32-29-14-27(33-20(4)34-29)23-9-10-28-26(13-23)18(2)17-37-28/h6-17,19H,5H2,1-4H3,(H,32,33,34)/t19-/m0/s1.
What are the key properties of ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate?
ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 127024181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).