3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one

C26H18F2N4O2 — CID 134272658

IUPAC3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one
SMILESCC1C(c2cc(N)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)=CC=C2C(=O)c3ccccc3OC21
InChIInChI=1S/C26H18F2N4O2/c1-12-14(6-7-16-24(33)15-4-2-3-5-21(15)34-25(12)16)20-10-22(29)32-26(31-20)18-11-30-23-17(18)8-13(27)9-19(23)28/h2-12,25,30H,1H3,(H2,29,31,32)
InChIKeyYEKIHRBIXANYKN-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.09
Rot. Bonds2

About 3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one

3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one (PubChem CID 134272658) has the molecular formula C26H18F2N4O2 and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one.

Molecular Properties

Compound Name3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one
PubChem CID134272658
Molecular FormulaC26H18F2N4O2
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Name3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one
SMILESCC1C(c2cc(N)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)=CC=C2C(=O)c3ccccc3OC21
InChIInChI=1S/C26H18F2N4O2/c1-12-14(6-7-16-24(33)15-4-2-3-5-21(15)34-25(12)16)20-10-22(29)32-26(31-20)18-11-30-23-17(18)8-13(27)9-19(23)28/h2-12,25,30H,1H3,(H2,29,31,32)
InChIKeyYEKIHRBIXANYKN-UHFFFAOYSA-N
XLogP5.09
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one?
The IUPAC name of 3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one (CID 134272658) is 3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one.
What is the SMILES notation for 3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one?
The canonical SMILES for 3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one is CC1C(c2cc(N)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)=CC=C2C(=O)c3ccccc3OC21.
What is the InChIKey of 3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one?
The InChIKey is YEKIHRBIXANYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O2/c1-12-14(6-7-16-24(33)15-4-2-3-5-21(15)34-25(12)16)20-10-22(29)32-26(31-20)18-11-30-23-17(18)8-13(27)9-19(23)28/h2-12,25,30H,1H3,(H2,29,31,32).
What are the key properties of 3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one?
3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one has a molecular weight of 456.45 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]-4-methyl-4,4a-dihydroxanthen-9-one is sourced from PubChem (CID 134272658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).