ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate

C24H22ClN5O3 — CID 71232957

IUPACethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)nc1N
InChIInChI=1S/C24H22ClN5O3/c1-3-33-23(32)17-13-27-24(29-21(17)26)28-14(2)19-12-15-8-7-11-18(25)20(15)22(31)30(19)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H3,26,27,28,29)/t14-/m0/s1
InChIKeyVQFMBLQVPITPRX-AWEZNQCLSA-N
MW463.93 g/mol
LogP4.37
Rot. Bonds6

About ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate

ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate (PubChem CID 71232957) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate
PubChem CID71232957
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Nameethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)nc1N
InChIInChI=1S/C24H22ClN5O3/c1-3-33-23(32)17-13-27-24(29-21(17)26)28-14(2)19-12-15-8-7-11-18(25)20(15)22(31)30(19)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H3,26,27,28,29)/t14-/m0/s1
InChIKeyVQFMBLQVPITPRX-AWEZNQCLSA-N
XLogP4.37
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
CID 78045174
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
3-[1-[[5-(aminomethyl)-2-chloro-4-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 123191127
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 162174449
3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008798
3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78043028
3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273829
ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate
CID 142740107
4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 123385796
N-[3-[2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]phenyl]acetamide
CID 71274048
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate (CID 71232957) is ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate?
The InChIKey is VQFMBLQVPITPRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-3-33-23(32)17-13-27-24(29-21(17)26)28-14(2)19-12-15-8-7-11-18(25)20(15)22(31)30(19)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H3,26,27,28,29)/t14-/m0/s1.
What are the key properties of ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate has a molecular weight of 463.93 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 71232957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).