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

C20H17BrF3N5O2 — CID 162599426

IUPAC5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(Br)c(NCC4=CC=CC(OC(F)(F)F)C4)n3)ccc2N1
InChIInChI=1S/C20H17BrF3N5O2/c21-15-10-26-19(27-13-4-5-16-12(7-13)8-17(30)28-16)29-18(15)25-9-11-2-1-3-14(6-11)31-20(22,23)24/h1-5,7,10,14H,6,8-9H2,(H,28,30)(H2,25,26,27,29)
InChIKeyASTSOJRMFLTBMQ-UHFFFAOYSA-N
MW496.29 g/mol
LogP4.68
Rot. Bonds6

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

5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 162599426) has the molecular formula C20H17BrF3N5O2 and a molecular weight of 496.29 g/mol. Its IUPAC name is 5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID162599426
Molecular FormulaC20H17BrF3N5O2
Molecular Weight496.29 g/mol
Exact Mass495.05
IUPAC Name5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(Br)c(NCC4=CC=CC(OC(F)(F)F)C4)n3)ccc2N1
InChIInChI=1S/C20H17BrF3N5O2/c21-15-10-26-19(27-13-4-5-16-12(7-13)8-17(30)28-16)29-18(15)25-9-11-2-1-3-14(6-11)31-20(22,23)24/h1-5,7,10,14H,6,8-9H2,(H,28,30)(H2,25,26,27,29)
InChIKeyASTSOJRMFLTBMQ-UHFFFAOYSA-N
XLogP4.68
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.29
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 162599426) is 5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is O=C1Cc2cc(Nc3ncc(Br)c(NCC4=CC=CC(OC(F)(F)F)C4)n3)ccc2N1.
What is the InChIKey of 5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is ASTSOJRMFLTBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N5O2/c21-15-10-26-19(27-13-4-5-16-12(7-13)8-17(30)28-16)29-18(15)25-9-11-2-1-3-14(6-11)31-20(22,23)24/h1-5,7,10,14H,6,8-9H2,(H,28,30)(H2,25,26,27,29).
What are the key properties of 5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 496.29 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 162599426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).