3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride

C58H59ClN16O5 — CID 159668469

IUPAC3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride
SMILESC1CNC1.C[C@H](Nc1nc(N)ncc1C(=O)N1CCC1)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(=O)O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.Cl
InChIInChI=1S/C29H28N8O2.C26H23N7O3.C3H7N.ClH/c1-18(33-26-23(16-31-29(30)34-26)27(38)36-12-7-13-36)24-14-19-8-6-11-22(20-15-32-35(2)17-20)25(19)28(39)37(24)21-9-4-3-5-10-21;1-15(30-23-20(25(35)36)13-28-26(27)31-23)21-11-16-7-6-10-19(17-12-29-32(2)14-17)22(16)24(34)33(21)18-8-4-3-5-9-18;1-2-4-3-1;/h3-6,8-11,14-18H,7,12-13H2,1-2H3,(H3,30,31,33,34);3-15H,1-2H3,(H,35,36)(H3,27,28,30,31);4H,1-3H2;1H/t18-;15-;;/m00../s1
InChIKeyXHIHHLHSSZILMJ-MICRDOIBSA-N
MW1095.67 g/mol
LogP7.82
Rot. Bonds12

About 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride

3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride (PubChem CID 159668469) has the molecular formula C58H59ClN16O5 and a molecular weight of 1095.67 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride
PubChem CID159668469
Molecular FormulaC58H59ClN16O5
Molecular Weight1095.67 g/mol
Exact Mass1094.45
IUPAC Name3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride
SMILESC1CNC1.C[C@H](Nc1nc(N)ncc1C(=O)N1CCC1)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(=O)O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.Cl
InChIInChI=1S/C29H28N8O2.C26H23N7O3.C3H7N.ClH/c1-18(33-26-23(16-31-29(30)34-26)27(38)36-12-7-13-36)24-14-19-8-6-11-22(20-15-32-35(2)17-20)25(19)28(39)37(24)21-9-4-3-5-10-21;1-15(30-23-20(25(35)36)13-28-26(27)31-23)21-11-16-7-6-10-19(17-12-29-32(2)14-17)22(16)24(34)33(21)18-8-4-3-5-9-18;1-2-4-3-1;/h3-6,8-11,14-18H,7,12-13H2,1-2H3,(H3,30,31,33,34);3-15H,1-2H3,(H,35,36)(H3,27,28,30,31);4H,1-3H2;1H/t18-;15-;;/m00../s1
InChIKeyXHIHHLHSSZILMJ-MICRDOIBSA-N
XLogP7.82
TPSA276.94 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001095.67
LogP ≤ 57.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride?
The IUPAC name of 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride (CID 159668469) is 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride?
The canonical SMILES for 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride is C1CNC1.C[C@H](Nc1nc(N)ncc1C(=O)N1CCC1)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(=O)O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.Cl.
What is the InChIKey of 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride?
The InChIKey is XHIHHLHSSZILMJ-MICRDOIBSA-N. The full InChI is InChI=1S/C29H28N8O2.C26H23N7O3.C3H7N.ClH/c1-18(33-26-23(16-31-29(30)34-26)27(38)36-12-7-13-36)24-14-19-8-6-11-22(20-15-32-35(2)17-20)25(19)28(39)37(24)21-9-4-3-5-10-21;1-15(30-23-20(25(35)36)13-28-26(27)31-23)21-11-16-7-6-10-19(17-12-29-32(2)14-17)22(16)24(34)33(21)18-8-4-3-5-9-18;1-2-4-3-1;/h3-6,8-11,14-18H,7,12-13H2,1-2H3,(H3,30,31,33,34);3-15H,1-2H3,(H,35,36)(H3,27,28,30,31);4H,1-3H2;1H/t18-;15-;;/m00../s1.
What are the key properties of 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride?
3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride has a molecular weight of 1095.67 g/mol, XLogP of 7.82, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;azetidine;hydrochloride is sourced from PubChem (CID 159668469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).