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

C20H19BrN6O — CID 163288761

IUPACN-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(N3CC[C@@H](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)/t16-/m1/s1
InChIKeyZPPJXTOWDANAEI-MRXNPFEDSA-N
MW439.32 g/mol
LogP3.60
Rot. Bonds5

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

N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 163288761) has the molecular formula C20H19BrN6O and a molecular weight of 439.32 g/mol. Its IUPAC name is N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
PubChem CID163288761
Molecular FormulaC20H19BrN6O
Molecular Weight439.32 g/mol
Exact Mass438.08
IUPAC NameN-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(N3CC[C@@H](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)/t16-/m1/s1
InChIKeyZPPJXTOWDANAEI-MRXNPFEDSA-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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
The IUPAC name of N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide (CID 163288761) is N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(N3CC[C@@H](Nc4ncc(Br)cn4)C3)nccc2c1.
What is the InChIKey of N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
The InChIKey is ZPPJXTOWDANAEI-MRXNPFEDSA-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)/t16-/m1/s1.
What are the key properties of N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
N-[1-[(3R)-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-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 163288761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).