3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

C23H22ClN5O — CID 58008798

IUPAC3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCNc1ncc(Cl)c(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C23H22ClN5O/c1-14-8-7-9-16-12-19(15(2)27-21-18(24)13-26-23(25-3)28-21)29(22(30)20(14)16)17-10-5-4-6-11-17/h4-13,15H,1-3H3,(H2,25,26,27,28)/t15-/m0/s1
InChIKeyMTDOMPFUZKMKMM-HNNXBMFYSA-N
MW419.92 g/mol
LogP4.96
Rot. Bonds5

About 3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 58008798) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID58008798
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCNc1ncc(Cl)c(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C23H22ClN5O/c1-14-8-7-9-16-12-19(15(2)27-21-18(24)13-26-23(25-3)28-21)29(22(30)20(14)16)17-10-5-4-6-11-17/h4-13,15H,1-3H3,(H2,25,26,27,28)/t15-/m0/s1
InChIKeyMTDOMPFUZKMKMM-HNNXBMFYSA-N
XLogP4.96
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (CID 58008798) is 3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is CNc1ncc(Cl)c(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is MTDOMPFUZKMKMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-14-8-7-9-16-12-19(15(2)27-21-18(24)13-26-23(25-3)28-21)29(22(30)20(14)16)17-10-5-4-6-11-17/h4-13,15H,1-3H3,(H2,25,26,27,28)/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 419.92 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58008798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).