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

C26H22FN5O — CID 127024373

IUPACN-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cncc(-c3cncc(F)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H22FN5O/c1-15-14-33-25-5-4-18(8-23(15)25)24-9-26(32-17(3)31-24)30-16(2)19-6-20(11-28-10-19)21-7-22(27)13-29-12-21/h4-14,16H,1-3H3,(H,30,31,32)/t16-/m0/s1
InChIKeyVZFSQJYQFOFZQZ-INIZCTEOSA-N
MW439.49 g/mol
LogP6.28
Rot. Bonds5

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

N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127024373) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID127024373
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC NameN-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cncc(-c3cncc(F)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H22FN5O/c1-15-14-33-25-5-4-18(8-23(15)25)24-9-26(32-17(3)31-24)30-16(2)19-6-20(11-28-10-19)21-7-22(27)13-29-12-21/h4-14,16H,1-3H3,(H,30,31,32)/t16-/m0/s1
InChIKeyVZFSQJYQFOFZQZ-INIZCTEOSA-N
XLogP6.28
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127024373) is N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cncc(-c3cncc(F)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is VZFSQJYQFOFZQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-15-14-33-25-5-4-18(8-23(15)25)24-9-26(32-17(3)31-24)30-16(2)19-6-20(11-28-10-19)21-7-22(27)13-29-12-21/h4-14,16H,1-3H3,(H,30,31,32)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 439.49 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127024373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).