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

C25H24N6O — CID 127024725

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2ccnc(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C25H24N6O/c1-15-14-32-24-6-5-19(9-21(15)24)23-11-25(30-17(3)29-23)28-16(2)18-7-8-26-22(10-18)20-12-27-31(4)13-20/h5-14,16H,1-4H3,(H,28,29,30)/t16-/m1/s1
InChIKeyUTDJVXWRQWUOAL-MRXNPFEDSA-N
MW424.51 g/mol
LogP5.48
Rot. Bonds5

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine (PubChem CID 127024725) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine
PubChem CID127024725
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2ccnc(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C25H24N6O/c1-15-14-32-24-6-5-19(9-21(15)24)23-11-25(30-17(3)29-23)28-16(2)18-7-8-26-22(10-18)20-12-27-31(4)13-20/h5-14,16H,1-4H3,(H,28,29,30)/t16-/m1/s1
InChIKeyUTDJVXWRQWUOAL-MRXNPFEDSA-N
XLogP5.48
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine (CID 127024725) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2ccnc(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine?
The InChIKey is UTDJVXWRQWUOAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24N6O/c1-15-14-32-24-6-5-19(9-21(15)24)23-11-25(30-17(3)29-23)28-16(2)18-7-8-26-22(10-18)20-12-27-31(4)13-20/h5-14,16H,1-4H3,(H,28,29,30)/t16-/m1/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine has a molecular weight of 424.51 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127024725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).