5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

C20H19BrN6O2 — CID 90220123

IUPAC5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESCC(C)c1ccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2Br)c(=O)[nH]1
InChIInChI=1S/C20H19BrN6O2/c1-10(2)14-5-6-16(19(29)26-14)25-18-13(21)9-22-20(27-18)23-12-3-4-15-11(7-12)8-17(28)24-15/h3-7,9-10H,8H2,1-2H3,(H,24,28)(H,26,29)(H2,22,23,25,27)
InChIKeyVIUPHNNLRYCEMJ-UHFFFAOYSA-N
MW455.32 g/mol
LogP4.03
Rot. Bonds5

About 5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 90220123) has the molecular formula C20H19BrN6O2 and a molecular weight of 455.32 g/mol. Its IUPAC name is 5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID90220123
Molecular FormulaC20H19BrN6O2
Molecular Weight455.32 g/mol
Exact Mass454.08
IUPAC Name5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESCC(C)c1ccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2Br)c(=O)[nH]1
InChIInChI=1S/C20H19BrN6O2/c1-10(2)14-5-6-16(19(29)26-14)25-18-13(21)9-22-20(27-18)23-12-3-4-15-11(7-12)8-17(28)24-15/h3-7,9-10H,8H2,1-2H3,(H,24,28)(H,26,29)(H2,22,23,25,27)
InChIKeyVIUPHNNLRYCEMJ-UHFFFAOYSA-N
XLogP4.03
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 90220123) is 5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is CC(C)c1ccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2Br)c(=O)[nH]1.
What is the InChIKey of 5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is VIUPHNNLRYCEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O2/c1-10(2)14-5-6-16(19(29)26-14)25-18-13(21)9-22-20(27-18)23-12-3-4-15-11(7-12)8-17(28)24-15/h3-7,9-10H,8H2,1-2H3,(H,24,28)(H,26,29)(H2,22,23,25,27).
What are the key properties of 5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 455.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90220123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).