N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide

C29H25N7O3S — CID 123563655

IUPACN-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H25N7O3S/c1-18(33-27-24(31-2)17-32-29(30)34-27)25-16-20-8-7-11-23(19-12-14-21(15-13-19)35-40(3,38)39)26(20)28(37)36(25)22-9-5-4-6-10-22/h4-18,35H,1,3H3,(H3,30,32,33,34)/t18-/m0/s1
InChIKeyOLIQOQRFRGREPD-SFHVURJKSA-N
MW551.63 g/mol
LogP5.13
Rot. Bonds7

About N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide

N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide (PubChem CID 123563655) has the molecular formula C29H25N7O3S and a molecular weight of 551.63 g/mol. Its IUPAC name is N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide
PubChem CID123563655
Molecular FormulaC29H25N7O3S
Molecular Weight551.63 g/mol
Exact Mass551.17
IUPAC NameN-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H25N7O3S/c1-18(33-27-24(31-2)17-32-29(30)34-27)25-16-20-8-7-11-23(19-12-14-21(15-13-19)35-40(3,38)39)26(20)28(37)36(25)22-9-5-4-6-10-22/h4-18,35H,1,3H3,(H3,30,32,33,34)/t18-/m0/s1
InChIKeyOLIQOQRFRGREPD-SFHVURJKSA-N
XLogP5.13
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 123920820
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[5-(dimethylamino)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 123343375
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one
CID 146911121
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 123752001
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-ethyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 159196252
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)isoquinolin-1-one
CID 161449961
3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 157374645
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;1,2-oxazol-4-ylboronic acid
CID 158705345
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one
CID 158232041
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one
CID 162206066
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 123180340

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide (CID 123563655) is N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide is [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide?
The InChIKey is OLIQOQRFRGREPD-SFHVURJKSA-N. The full InChI is InChI=1S/C29H25N7O3S/c1-18(33-27-24(31-2)17-32-29(30)34-27)25-16-20-8-7-11-23(19-12-14-21(15-13-19)35-40(3,38)39)26(20)28(37)36(25)22-9-5-4-6-10-22/h4-18,35H,1,3H3,(H3,30,32,33,34)/t18-/m0/s1.
What are the key properties of N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide?
N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide has a molecular weight of 551.63 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 123563655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).