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

C27H26N6O — CID 70977073

IUPACN-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccc(C)c(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H26N6O/c1-15-5-6-19(9-22(15)21-12-29-27(28)30-13-21)17(3)31-26-11-24(32-18(4)33-26)20-7-8-25-23(10-20)16(2)14-34-25/h5-14,17H,1-4H3,(H2,28,29,30)(H,31,32,33)
InChIKeyQEEFCFYZFRCZQE-UHFFFAOYSA-N
MW450.55 g/mol
LogP6.03
Rot. Bonds5

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

N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 70977073) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID70977073
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC NameN-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccc(C)c(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H26N6O/c1-15-5-6-19(9-22(15)21-12-29-27(28)30-13-21)17(3)31-26-11-24(32-18(4)33-26)20-7-8-25-23(10-20)16(2)14-34-25/h5-14,17H,1-4H3,(H2,28,29,30)(H,31,32,33)
InChIKeyQEEFCFYZFRCZQE-UHFFFAOYSA-N
XLogP6.03
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11213310
(3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11271115
3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11431026
3-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11775489
3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-4-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11190376
3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-3-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11487980
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-pyrimidin-2-yl-amine
CID 11573592
(5-Ethyl-pyrimidin-2-yl)-{2-[2-((R)-2-methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amine
CID 11603022
6-(3-furanyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
CID 3235429
3-(benzofuran-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905195
4-ethyl-6-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 25165372
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 70977073) is N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(NC(C)c2ccc(C)c(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is QEEFCFYZFRCZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-15-5-6-19(9-22(15)21-12-29-27(28)30-13-21)17(3)31-26-11-24(32-18(4)33-26)20-7-8-25-23(10-20)16(2)14-34-25/h5-14,17H,1-4H3,(H2,28,29,30)(H,31,32,33).
What are the key properties of N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 450.55 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 70977073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).