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

C28H28N6O — CID 123540314

IUPACN-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnc(N(C)C)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C28H28N6O/c1-17-16-35-26-10-9-22(12-24(17)26)25-13-27(33-19(3)32-25)31-18(2)20-7-6-8-21(11-20)23-14-29-28(30-15-23)34(4)5/h6-16,18H,1-5H3,(H,31,32,33)
InChIKeyRJPSZBYTNZZHDW-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.20
Rot. Bonds6

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

N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 123540314) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID123540314
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC NameN-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnc(N(C)C)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C28H28N6O/c1-17-16-35-26-10-9-22(12-24(17)26)25-13-27(33-19(3)32-25)31-18(2)20-7-6-8-21(11-20)23-14-29-28(30-15-23)34(4)5/h6-16,18H,1-5H3,(H,31,32,33)
InChIKeyRJPSZBYTNZZHDW-UHFFFAOYSA-N
XLogP6.20
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127037327
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
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-pyridin-3-ylethyl]pyrimidin-4-amine
CID 175860654
N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123252300
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
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-(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-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
CID 127035359
6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 127035529

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 123540314) is N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3cnc(N(C)C)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is RJPSZBYTNZZHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-17-16-35-26-10-9-22(12-24(17)26)25-13-27(33-19(3)32-25)31-18(2)20-7-6-8-21(11-20)23-14-29-28(30-15-23)34(4)5/h6-16,18H,1-5H3,(H,31,32,33).
What are the key properties of N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 464.57 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123540314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).