2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine

C28H26N4O — CID 70977240

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1ccc(-c2cccc([C@H](C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C28H26N4O/c1-17-16-33-27-11-10-23(13-25(17)27)26-14-28(32-20(4)31-26)30-19(3)21-6-5-7-22(12-21)24-9-8-18(2)29-15-24/h5-16,19H,1-4H3,(H,30,31,32)/t19-/m0/s1
InChIKeyALFVRHWXCAGXGC-IBGZPJMESA-N
MW434.54 g/mol
LogP7.05
Rot. Bonds5

About 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977240) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977240
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1ccc(-c2cccc([C@H](C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C28H26N4O/c1-17-16-33-27-11-10-23(13-25(17)27)26-14-28(32-20(4)31-26)30-19(3)21-6-5-7-22(12-21)24-9-8-18(2)29-15-24/h5-16,19H,1-4H3,(H,30,31,32)/t19-/m0/s1
InChIKeyALFVRHWXCAGXGC-IBGZPJMESA-N
XLogP7.05
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (CID 70977240) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is Cc1ccc(-c2cccc([C@H](C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)cn1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is ALFVRHWXCAGXGC-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26N4O/c1-17-16-33-27-11-10-23(13-25(17)27)26-14-28(32-20(4)31-26)30-19(3)21-6-5-7-22(12-21)24-9-8-18(2)29-15-24/h5-16,19H,1-4H3,(H,30,31,32)/t19-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 434.54 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-methyl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).