3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine

C88H87Cl3I3N27O4 — CID 158126725

About 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine

3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine (PubChem CID 158126725) has the molecular formula C88H87Cl3I3N27O4 and a molecular weight of 2073.92 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine.

Molecular Properties

• Compound Name: 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine
• PubChem CID: 158126725
• Molecular Formula: C88H87Cl3I3N27O4
• Molecular Weight: 2073.92 g/mol
• Exact Mass: 2071.36
• IUPAC Name: 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine
• SMILES: C[C@H](N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1nc(Cl)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.Clc1ncc(I)c(Cl)n1
• InChI: InChI=1S/C22H20ClIN6O.C22H22IN7O.C22H24N8O.C18H20N4O.C4HCl2IN2/c1-12(27-20-17(24)10-25-22(23)28-20)18-8-13-4-3-5-16(14-9-26-29(2)11-14)19(13)21(31)30(18)15-6-7-15;2*1-12(27-20-17(23)10-25-22(24)28-20)18-8-13-4-3-5-16(14-9-26-29(2)11-14)19(13)21(31)30(18)15-6-7-15;1-11(19)16-8-12-4-3-5-15(13-9-20-21(2)10-13)17(12)18(23)22(16)14-6-7-14;5-3-2(7)1-8-4(6)9-3/h3-5,8-12,15H,6-7H2,1-2H3,(H,25,27,28);3-5,8-12,15H,6-7H2,1-2H3,(H3,24,25,27,28);3-5,8-12,15H,6-7,23H2,1-2H3,(H3,24,25,27,28);3-5,8-11,14H,6-7,19H2,1-2H3;1H/t3*12-;11-;/m0000./s1
• InChIKey: FSGOQDPJUJTKOQ-DKLIPJFVSA-N
• XLogP: 16.85
• TPSA: 402.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2073.92
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine?

The IUPAC name of 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine (CID 158126725) is 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine.

What is the SMILES notation for 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine?

The canonical SMILES for 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine is C[C@H](N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1nc(Cl)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.Clc1ncc(I)c(Cl)n1.

What is the InChIKey of 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine?

The InChIKey is FSGOQDPJUJTKOQ-DKLIPJFVSA-N. The full InChI is InChI=1S/C22H20ClIN6O.C22H22IN7O.C22H24N8O.C18H20N4O.C4HCl2IN2/c1-12(27-20-17(24)10-25-22(23)28-20)18-8-13-4-3-5-16(14-9-26-29(2)11-14)19(13)21(31)30(18)15-6-7-15;2*1-12(27-20-17(23)10-25-22(24)28-20)18-8-13-4-3-5-16(14-9-26-29(2)11-14)19(13)21(31)30(18)15-6-7-15;1-11(19)16-8-12-4-3-5-15(13-9-20-21(2)10-13)17(12)18(23)22(16)14-6-7-14;5-3-2(7)1-8-4(6)9-3/h3-5,8-12,15H,6-7H2,1-2H3,(H,25,27,28);3-5,8-12,15H,6-7H2,1-2H3,(H3,24,25,27,28);3-5,8-12,15H,6-7,23H2,1-2H3,(H3,24,25,27,28);3-5,8-11,14H,6-7,19H2,1-2H3;1H/t3*12-;11-;/m0000./s1.

What are the key properties of 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine?

3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine has a molecular weight of 2073.92 g/mol, XLogP of 16.85, 18 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2,4-dichloro-5-iodopyrimidine is sourced from PubChem (CID 158126725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).