3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C18H19BrN6O3 — CID 57477117

IUPAC3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C1Cc2cc(Nc3ncc(Br)c(NC4CCCN(C(=O)O)C4)n3)ccc2N1
InChIInChI=1S/C18H19BrN6O3/c19-13-8-20-17(22-11-3-4-14-10(6-11)7-15(26)23-14)24-16(13)21-12-2-1-5-25(9-12)18(27)28/h3-4,6,8,12H,1-2,5,7,9H2,(H,23,26)(H,27,28)(H2,20,21,22,24)
InChIKeyOWSCEEUVQMHDOJ-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.03
Rot. Bonds4

About 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 57477117) has the molecular formula C18H19BrN6O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID57477117
Molecular FormulaC18H19BrN6O3
Molecular Weight447.29 g/mol
Exact Mass446.07
IUPAC Name3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C1Cc2cc(Nc3ncc(Br)c(NC4CCCN(C(=O)O)C4)n3)ccc2N1
InChIInChI=1S/C18H19BrN6O3/c19-13-8-20-17(22-11-3-4-14-10(6-11)7-15(26)23-14)24-16(13)21-12-2-1-5-25(9-12)18(27)28/h3-4,6,8,12H,1-2,5,7,9H2,(H,23,26)(H,27,28)(H2,20,21,22,24)
InChIKeyOWSCEEUVQMHDOJ-UHFFFAOYSA-N
XLogP3.03
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 57477121
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
5-[[5-bromo-4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 57477075
5-[[4-(oxolan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 68532176
(3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 69051652
3-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylic acid
CID 155391404
5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 10027202
N-[3-[[5-cyclopropyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225340
1-[(3R)-3-[[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375439
2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 134224346
5-[[5-bromo-4-[[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 162599426
7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 121375451

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 57477117) is 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is O=C1Cc2cc(Nc3ncc(Br)c(NC4CCCN(C(=O)O)C4)n3)ccc2N1.
What is the InChIKey of 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is OWSCEEUVQMHDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O3/c19-13-8-20-17(22-11-3-4-14-10(6-11)7-15(26)23-14)24-16(13)21-12-2-1-5-25(9-12)18(27)28/h3-4,6,8,12H,1-2,5,7,9H2,(H,23,26)(H,27,28)(H2,20,21,22,24).
What are the key properties of 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 447.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 57477117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).