5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

C19H14BrF2N5O — CID 57477075

IUPAC5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(Br)c(NCc4ccc(F)cc4F)n3)ccc2N1
InChIInChI=1S/C19H14BrF2N5O/c20-14-9-24-19(25-13-3-4-16-11(5-13)6-17(28)26-16)27-18(14)23-8-10-1-2-12(21)7-15(10)22/h1-5,7,9H,6,8H2,(H,26,28)(H2,23,24,25,27)
InChIKeyXPZFNWRHKWKALB-UHFFFAOYSA-N
MW446.26 g/mol
LogP4.37
Rot. Bonds5

About 5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 57477075) has the molecular formula C19H14BrF2N5O and a molecular weight of 446.26 g/mol. Its IUPAC name is 5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID57477075
Molecular FormulaC19H14BrF2N5O
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Name5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(Br)c(NCc4ccc(F)cc4F)n3)ccc2N1
InChIInChI=1S/C19H14BrF2N5O/c20-14-9-24-19(25-13-3-4-16-11(5-13)6-17(28)26-16)27-18(14)23-8-10-1-2-12(21)7-15(10)22/h1-5,7,9H,6,8H2,(H,26,28)(H2,23,24,25,27)
InChIKeyXPZFNWRHKWKALB-UHFFFAOYSA-N
XLogP4.37
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 57477075) is 5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is O=C1Cc2cc(Nc3ncc(Br)c(NCc4ccc(F)cc4F)n3)ccc2N1.
What is the InChIKey of 5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is XPZFNWRHKWKALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2N5O/c20-14-9-24-19(25-13-3-4-16-11(5-13)6-17(28)26-16)27-18(14)23-8-10-1-2-12(21)7-15(10)22/h1-5,7,9H,6,8H2,(H,26,28)(H2,23,24,25,27).
What are the key properties of 5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 446.26 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 57477075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).