N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide

C20H19BrN6O — CID 166048301

IUPACN-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(N3CCC(Nc4ncc(Br)cn4)C3)nccc2c1
InChIInChI=1S/C20H19BrN6O/c1-2-18(28)25-15-3-4-17-13(9-15)5-7-22-19(17)27-8-6-16(12-27)26-20-23-10-14(21)11-24-20/h2-5,7,9-11,16H,1,6,8,12H2,(H,25,28)(H,23,24,26)
InChIKeyZPPJXTOWDANAEI-UHFFFAOYSA-N
MW439.32 g/mol
LogP3.60
Rot. Bonds5

About N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide

N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 166048301) has the molecular formula C20H19BrN6O and a molecular weight of 439.32 g/mol. Its IUPAC name is N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
PubChem CID166048301
Molecular FormulaC20H19BrN6O
Molecular Weight439.32 g/mol
Exact Mass438.08
IUPAC NameN-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(N3CCC(Nc4ncc(Br)cn4)C3)nccc2c1
InChIInChI=1S/C20H19BrN6O/c1-2-18(28)25-15-3-4-17-13(9-15)5-7-22-19(17)27-8-6-16(12-27)26-20-23-10-14(21)11-24-20/h2-5,7,9-11,16H,1,6,8,12H2,(H,25,28)(H,23,24,26)
InChIKeyZPPJXTOWDANAEI-UHFFFAOYSA-N
XLogP3.60
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
CID 163288761
tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
CID 163288765
2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
CID 155581972
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412459
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-pyrrolidin-1-ylquinazolin-7-yl]prop-2-enamide
CID 163288740
tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 163288712
N-cyclopropyl-1-piperidin-1-ylisoquinolin-6-amine
CID 82572751
N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide
CID 168827272
[1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate
CID 175225949
N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide
CID 123710050
N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide
CID 155582170
N-(6-bromonaphthalen-2-yl)prop-2-enamide
CID 81259787

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
The IUPAC name of N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide (CID 166048301) is N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(N3CCC(Nc4ncc(Br)cn4)C3)nccc2c1.
What is the InChIKey of N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
The InChIKey is ZPPJXTOWDANAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O/c1-2-18(28)25-15-3-4-17-13(9-15)5-7-22-19(17)27-8-6-16(12-27)26-20-23-10-14(21)11-24-20/h2-5,7,9-11,16H,1,6,8,12H2,(H,25,28)(H,23,24,26).
What are the key properties of N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 439.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 166048301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).