1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one

C23H24N6O2 — CID 21050901

IUPAC1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)c1
InChIInChI=1S/C23H24N6O2/c1-5-20(30)15-6-9-21(31-4)19(12-15)25-23-24-11-10-22(26-23)29(3)16-7-8-17-14(2)27-28-18(17)13-16/h6-13H,5H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeySSHINRNBQYECKP-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.77
Rot. Bonds7

About 1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one

1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one (PubChem CID 21050901) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one
PubChem CID21050901
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)c1
InChIInChI=1S/C23H24N6O2/c1-5-20(30)15-6-9-21(31-4)19(12-15)25-23-24-11-10-22(26-23)29(3)16-7-8-17-14(2)27-28-18(17)13-16/h6-13H,5H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeySSHINRNBQYECKP-UHFFFAOYSA-N
XLogP4.77
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one?
The IUPAC name of 1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one (CID 21050901) is 1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one?
The canonical SMILES for 1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one is CCC(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)c1.
What is the InChIKey of 1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one?
The InChIKey is SSHINRNBQYECKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-5-20(30)15-6-9-21(31-4)19(12-15)25-23-24-11-10-22(26-23)29(3)16-7-8-17-14(2)27-28-18(17)13-16/h6-13H,5H2,1-4H3,(H,27,28)(H,24,25,26).
What are the key properties of 1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one?
1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one has a molecular weight of 416.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one is sourced from PubChem (CID 21050901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).