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

C27H24N4O — CID 70977107

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cccnc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H24N4O/c1-17-16-32-26-10-9-22(13-24(17)26)25-14-27(31-19(3)30-25)29-18(2)20-6-4-7-21(12-20)23-8-5-11-28-15-23/h4-16,18H,1-3H3,(H,29,30,31)/t18-/m0/s1
InChIKeyBWGOXOJPDKKZPZ-SFHVURJKSA-N
MW420.52 g/mol
LogP6.74
Rot. Bonds5

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 70977107) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine
PubChem CID70977107
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cccnc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H24N4O/c1-17-16-32-26-10-9-22(13-24(17)26)25-14-27(31-19(3)30-25)29-18(2)20-6-4-7-21(12-20)23-8-5-11-28-15-23/h4-16,18H,1-3H3,(H,29,30,31)/t18-/m0/s1
InChIKeyBWGOXOJPDKKZPZ-SFHVURJKSA-N
XLogP6.74
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11213310
CID 11213310
CID 11248201
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CID 11260078
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CID 11271115
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CID 11431026
CID 11431026
CID 11775489
CID 11775489
CID 155920136
CID 155920136
CID 22609796
CID 22609796
CID 10074226
CID 10074226
CID 10907083
CID 10907083
CID 11190376
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CID 11487980
CID 11487980

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine (CID 70977107) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cccnc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is BWGOXOJPDKKZPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24N4O/c1-17-16-32-26-10-9-22(13-24(17)26)25-14-27(31-19(3)30-25)29-18(2)20-6-4-7-21(12-20)23-8-5-11-28-15-23/h4-16,18H,1-3H3,(H,29,30,31)/t18-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 420.52 g/mol, XLogP of 6.74, 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-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).