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

C62H57ClF4N14O7 — CID 158980524

IUPAC3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C(=O)O)n(-c4ccccc4)c(=O)c23)ccn1.Cl.FC1(F)CNC1
InChIInChI=1S/C31H27F2N7O3.C28H24N6O4.C3H5F2N.ClH/c1-18(37-27-23(15-36-30(34)38-27)28(41)39-16-31(32,33)17-39)24-13-20-7-6-10-22(19-11-12-35-25(14-19)43-2)26(20)29(42)40(24)21-8-4-3-5-9-21;1-16(32-25-21(27(36)37)15-31-28(29)33-25)22-13-18-7-6-10-20(17-11-12-30-23(14-17)38-2)24(18)26(35)34(22)19-8-4-3-5-9-19;4-3(5)1-6-2-3;/h3-15,18H,16-17H2,1-2H3,(H3,34,36,37,38);3-16H,1-2H3,(H,36,37)(H3,29,31,32,33);6H,1-2H2;1H/t18-;16-;;/m00../s1
InChIKeyWCLRQACSQWFXCR-GCUDLLHVSA-N
MW1221.67 g/mol
LogP9.65
Rot. Bonds14

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

3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride (PubChem CID 158980524) has the molecular formula C62H57ClF4N14O7 and a molecular weight of 1221.67 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride
PubChem CID158980524
Molecular FormulaC62H57ClF4N14O7
Molecular Weight1221.67 g/mol
Exact Mass1220.42
IUPAC Name3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C(=O)O)n(-c4ccccc4)c(=O)c23)ccn1.Cl.FC1(F)CNC1
InChIInChI=1S/C31H27F2N7O3.C28H24N6O4.C3H5F2N.ClH/c1-18(37-27-23(15-36-30(34)38-27)28(41)39-16-31(32,33)17-39)24-13-20-7-6-10-22(19-11-12-35-25(14-19)43-2)26(20)29(42)40(24)21-8-4-3-5-9-21;1-16(32-25-21(27(36)37)15-31-28(29)33-25)22-13-18-7-6-10-20(17-11-12-30-23(14-17)38-2)24(18)26(35)34(22)19-8-4-3-5-9-19;4-3(5)1-6-2-3;/h3-15,18H,16-17H2,1-2H3,(H3,34,36,37,38);3-16H,1-2H3,(H,36,37)(H3,29,31,32,33);6H,1-2H2;1H/t18-;16-;;/m00../s1
InChIKeyWCLRQACSQWFXCR-GCUDLLHVSA-N
XLogP9.65
TPSA285.54 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001221.67
LogP ≤ 59.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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

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Launch Full Analysis

Related Compounds

3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71273647
3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71273680
3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyridin-4-yl)-2-phenylisoquinolin-1-one
CID 71274073
3-[(1S)-1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71274118
3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71276033
3-[(1S)-1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71276091
3-[1-[[2-Amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78047118
3-[1-[[2-Amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78047173
3-[1-[[2-Amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060324
3-[1-[[2-Amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060355
(2R*,4S*)-4-{[3,5-Bis(trifluoromethyl)benzyl]-(5-carboxypyrimidin-2-yl)}amino-2-ethyl-6-methoxy-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 86610553
(2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl]-[5-(5-formylpyridin-3-yl)pyrimidin-2-yl]}amino-2-ethyl-6-methoxy-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 86610596

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride?
The IUPAC name of 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride (CID 158980524) is 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride?
The canonical SMILES for 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C(=O)O)n(-c4ccccc4)c(=O)c23)ccn1.Cl.FC1(F)CNC1.
What is the InChIKey of 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride?
The InChIKey is WCLRQACSQWFXCR-GCUDLLHVSA-N. The full InChI is InChI=1S/C31H27F2N7O3.C28H24N6O4.C3H5F2N.ClH/c1-18(37-27-23(15-36-30(34)38-27)28(41)39-16-31(32,33)17-39)24-13-20-7-6-10-22(19-11-12-35-25(14-19)43-2)26(20)29(42)40(24)21-8-4-3-5-9-21;1-16(32-25-21(27(36)37)15-31-28(29)33-25)22-13-18-7-6-10-20(17-11-12-30-23(14-17)38-2)24(18)26(35)34(22)19-8-4-3-5-9-19;4-3(5)1-6-2-3;/h3-15,18H,16-17H2,1-2H3,(H3,34,36,37,38);3-16H,1-2H3,(H,36,37)(H3,29,31,32,33);6H,1-2H2;1H/t18-;16-;;/m00../s1.
What are the key properties of 3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride?
3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride has a molecular weight of 1221.67 g/mol, XLogP of 9.65, 14 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-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;2-amino-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxylic acid;3,3-difluoroazetidine;hydrochloride is sourced from PubChem (CID 158980524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).