3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

C23H19ClN6O — CID 58008816

IUPAC3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4n[nH]c(Cl)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H19ClN6O/c1-13-7-6-8-15-11-17(30(23(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(24)28-29-22(19)26-12-25-21/h3-12,14H,1-2H3,(H2,25,26,27,28,29)/t14-/m0/s1
InChIKeyYUVLRUBUIUGEEP-AWEZNQCLSA-N
MW430.90 g/mol
LogP4.79
Rot. Bonds4

About 3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 58008816) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID58008816
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4n[nH]c(Cl)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H19ClN6O/c1-13-7-6-8-15-11-17(30(23(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(24)28-29-22(19)26-12-25-21/h3-12,14H,1-2H3,(H2,25,26,27,28,29)/t14-/m0/s1
InChIKeyYUVLRUBUIUGEEP-AWEZNQCLSA-N
XLogP4.79
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (CID 58008816) is 3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3ncnc4n[nH]c(Cl)c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is YUVLRUBUIUGEEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-13-7-6-8-15-11-17(30(23(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(24)28-29-22(19)26-12-25-21/h3-12,14H,1-2H3,(H2,25,26,27,28,29)/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 430.90 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58008816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).