3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one

C27H22FN7O — CID 66615533

IUPAC3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22FN7O/c1-16(33-26-24-21(28)13-29-25(24)30-15-31-26)22-11-17-7-6-10-20(18-12-32-34(2)14-18)23(17)27(36)35(22)19-8-4-3-5-9-19/h3-16H,1-2H3,(H2,29,30,31,33)/t16-/m0/s1
InChIKeyPBZZUISTGFTZRT-INIZCTEOSA-N
MW479.52 g/mol
LogP4.97
Rot. Bonds5

About 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one

3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one (PubChem CID 66615533) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
PubChem CID66615533
Molecular FormulaC27H22FN7O
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22FN7O/c1-16(33-26-24-21(28)13-29-25(24)30-15-31-26)22-11-17-7-6-10-20(18-12-32-34(2)14-18)23(17)27(36)35(22)19-8-4-3-5-9-19/h3-16H,1-2H3,(H2,29,30,31,33)/t16-/m0/s1
InChIKeyPBZZUISTGFTZRT-INIZCTEOSA-N
XLogP4.97
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615563
3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 77152643
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
3-[(1R)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 54673397
3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66608768
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
3-[(1S)-1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 89426848
3-(1-aminoethyl)-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043071

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 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) is 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one is C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The InChIKey is PBZZUISTGFTZRT-INIZCTEOSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-16(33-26-24-21(28)13-29-25(24)30-15-31-26)22-11-17-7-6-10-20(18-12-32-34(2)14-18)23(17)27(36)35(22)19-8-4-3-5-9-19/h3-16H,1-2H3,(H2,29,30,31,33)/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one has a molecular weight of 479.52 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 66615533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).