6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine

C24H21FN6O — CID 70977625

IUPAC6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cncc(-c3cn[nH]c3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1
InChIInChI=1S/C24H21FN6O/c1-13-12-32-24-20(13)5-16(6-21(24)25)22-7-23(31-15(3)30-22)29-14(2)17-4-18(9-26-8-17)19-10-27-28-11-19/h4-12,14H,1-3H3,(H,27,28)(H,29,30,31)
InChIKeySQDKKDDHQGJSFB-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.60
Rot. Bonds5

About 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine

6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine (PubChem CID 70977625) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
PubChem CID70977625
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cncc(-c3cn[nH]c3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1
InChIInChI=1S/C24H21FN6O/c1-13-12-32-24-20(13)5-16(6-21(24)25)22-7-23(31-15(3)30-22)29-14(2)17-4-18(9-26-8-17)19-10-27-28-11-19/h4-12,14H,1-3H3,(H,27,28)(H,29,30,31)
InChIKeySQDKKDDHQGJSFB-UHFFFAOYSA-N
XLogP5.60
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine (CID 70977625) is 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cncc(-c3cn[nH]c3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1.
What is the InChIKey of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The InChIKey is SQDKKDDHQGJSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-13-12-32-24-20(13)5-16(6-21(24)25)22-7-23(31-15(3)30-22)29-14(2)17-4-18(9-26-8-17)19-10-27-28-11-19/h4-12,14H,1-3H3,(H,27,28)(H,29,30,31).
What are the key properties of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine has a molecular weight of 428.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).