2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine

C24H24F2N4O3S — CID 157265784

IUPAC2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
SMILESCC1=CC(Nc2cc(C3CCS(=O)(=O)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C24H24F2N4O3S/c1-13-7-16-17(8-13)23(26)20(10-18(16)25)33-24-28-19(15-3-5-34(31,32)6-4-15)11-22(30-24)29-21-9-14(2)12-27-21/h8-11,15H,3-7,12H2,1-2H3,(H,27,28,29,30)
InChIKeyRPCQKQBAANNQHS-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.57
Rot. Bonds4

About 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine

2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine (PubChem CID 157265784) has the molecular formula C24H24F2N4O3S and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
PubChem CID157265784
Molecular FormulaC24H24F2N4O3S
Molecular Weight486.54 g/mol
Exact Mass486.15
IUPAC Name2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
SMILESCC1=CC(Nc2cc(C3CCS(=O)(=O)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C24H24F2N4O3S/c1-13-7-16-17(8-13)23(26)20(10-18(16)25)33-24-28-19(15-3-5-34(31,32)6-4-15)11-22(30-24)29-21-9-14(2)12-27-21/h8-11,15H,3-7,12H2,1-2H3,(H,27,28,29,30)
InChIKeyRPCQKQBAANNQHS-UHFFFAOYSA-N
XLogP4.57
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine (CID 157265784) is 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine is CC1=CC(Nc2cc(C3CCS(=O)(=O)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.
What is the InChIKey of 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine?
The InChIKey is RPCQKQBAANNQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3S/c1-13-7-16-17(8-13)23(26)20(10-18(16)25)33-24-28-19(15-3-5-34(31,32)6-4-15)11-22(30-24)29-21-9-14(2)12-27-21/h8-11,15H,3-7,12H2,1-2H3,(H,27,28,29,30).
What are the key properties of 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine?
2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine has a molecular weight of 486.54 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 157265784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).