3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one

C21H20BrN5O — CID 77436721

IUPAC3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4[nH]cc(Br)c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C21H20BrN5O/c1-11-4-3-5-13-8-16(27(14-6-7-14)21(28)17(11)13)12(2)26-20-18-15(22)9-23-19(18)24-10-25-20/h3-5,8-10,12,14H,6-7H2,1-2H3,(H2,23,24,25,26)
InChIKeyRHAFIPJCZAUEQH-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.85
Rot. Bonds4

About 3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one

3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one (PubChem CID 77436721) has the molecular formula C21H20BrN5O and a molecular weight of 438.33 g/mol. Its IUPAC name is 3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
PubChem CID77436721
Molecular FormulaC21H20BrN5O
Molecular Weight438.33 g/mol
Exact Mass437.09
IUPAC Name3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4[nH]cc(Br)c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C21H20BrN5O/c1-11-4-3-5-13-8-16(27(14-6-7-14)21(28)17(11)13)12(2)26-20-18-15(22)9-23-19(18)24-10-25-20/h3-5,8-10,12,14H,6-7H2,1-2H3,(H2,23,24,25,26)
InChIKeyRHAFIPJCZAUEQH-UHFFFAOYSA-N
XLogP4.85
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008918
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008982
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
2-cyclopropyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 158122077
8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 90131012
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 118165975
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 67950699
8-chloro-3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 158903302
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 161406452
2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232701

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
The IUPAC name of 3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one (CID 77436721) is 3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one is Cc1cccc2cc(C(C)Nc3ncnc4[nH]cc(Br)c34)n(C3CC3)c(=O)c12.
What is the InChIKey of 3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
The InChIKey is RHAFIPJCZAUEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O/c1-11-4-3-5-13-8-16(27(14-6-7-14)21(28)17(11)13)12(2)26-20-18-15(22)9-23-19(18)24-10-25-20/h3-5,8-10,12,14H,6-7H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one has a molecular weight of 438.33 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 77436721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).