8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

C25H23N5O — CID 144620577

IUPAC8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCCc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H23N5O/c1-3-17-8-7-9-18-14-21(30(25(31)22(17)18)19-10-5-4-6-11-19)16(2)29-24-20-12-13-26-23(20)27-15-28-24/h4-16H,3H2,1-2H3,(H2,26,27,28,29)/t16-/m0/s1
InChIKeyUWRGLQBDIAIAGY-INIZCTEOSA-N
MW409.49 g/mol
LogP5.00
Rot. Bonds5

About 8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 144620577) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID144620577
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCCc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H23N5O/c1-3-17-8-7-9-18-14-21(30(25(31)22(17)18)19-10-5-4-6-11-19)16(2)29-24-20-12-13-26-23(20)27-15-28-24/h4-16H,3H2,1-2H3,(H2,26,27,28,29)/t16-/m0/s1
InChIKeyUWRGLQBDIAIAGY-INIZCTEOSA-N
XLogP5.00
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
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-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide
CID 155756874
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 54673225
8-ethenyl-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615528
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134427680
2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
CID 77153722
4-[1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 123438734
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (CID 144620577) is 8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is CCc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is UWRGLQBDIAIAGY-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N5O/c1-3-17-8-7-9-18-14-21(30(25(31)22(17)18)19-10-5-4-6-11-19)16(2)29-24-20-12-13-26-23(20)27-15-28-24/h4-16H,3H2,1-2H3,(H2,26,27,28,29)/t16-/m0/s1.
What are the key properties of 8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 409.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 144620577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).