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

C20H17BrClN5O — CID 10027202

IUPAC5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(Br)c(NCCc4cccc(Cl)c4)n3)ccc2N1
InChIInChI=1S/C20H17BrClN5O/c21-16-11-24-20(25-15-4-5-17-13(9-15)10-18(28)26-17)27-19(16)23-7-6-12-2-1-3-14(22)8-12/h1-5,8-9,11H,6-7,10H2,(H,26,28)(H2,23,24,25,27)
InChIKeyCHVSPTLMYXYQEQ-UHFFFAOYSA-N
MW458.75 g/mol
LogP4.79
Rot. Bonds6

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

5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 10027202) has the molecular formula C20H17BrClN5O and a molecular weight of 458.75 g/mol. Its IUPAC name is 5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID10027202
Molecular FormulaC20H17BrClN5O
Molecular Weight458.75 g/mol
Exact Mass457.03
IUPAC Name5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Nc3ncc(Br)c(NCCc4cccc(Cl)c4)n3)ccc2N1
InChIInChI=1S/C20H17BrClN5O/c21-16-11-24-20(25-15-4-5-17-13(9-15)10-18(28)26-17)27-19(16)23-7-6-12-2-1-3-14(22)8-12/h1-5,8-9,11H,6-7,10H2,(H,26,28)(H2,23,24,25,27)
InChIKeyCHVSPTLMYXYQEQ-UHFFFAOYSA-N
XLogP4.79
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.75
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 10027202) is 5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is O=C1Cc2cc(Nc3ncc(Br)c(NCCc4cccc(Cl)c4)n3)ccc2N1.
What is the InChIKey of 5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is CHVSPTLMYXYQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5O/c21-16-11-24-20(25-15-4-5-17-13(9-15)10-18(28)26-17)27-19(16)23-7-6-12-2-1-3-14(22)8-12/h1-5,8-9,11H,6-7,10H2,(H,26,28)(H2,23,24,25,27).
What are the key properties of 5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 458.75 g/mol, XLogP of 4.79, 6 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-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 10027202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).