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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine

C89H85Cl3I3N27O4 — CID 159035004

IUPAC3-[(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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine
SMILESC[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.Clc1ncc(I)c(Cl)n1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C23H22N8O.C22H20ClIN6O.C22H22IN7O.C18H20N4O.C4HCl2IN2/c1-13(28-21-18(25-2)11-26-23(24)29-21)19-9-14-5-4-6-17(15-10-27-30(3)12-15)20(14)22(32)31(19)16-7-8-16;1-12(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;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/h4-6,9-13,16H,7-8H2,1,3H3,(H3,24,26,28,29);3-5,8-12,15H,6-7H2,1-2H3,(H,25,27,28);3-5,8-12,15H,6-7H2,1-2H3,(H3,24,25,27,28);3-5,8-11,14H,6-7,19H2,1-2H3;1H/t13-;2*12-;11-;/m0000./s1
InChIKeyJVIUMXBSUMZJGG-AAEJEIOTSA-N
MW2083.91 g/mol
LogP17.82
Rot. Bonds18

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-amino-5-isocyanopyrimidin-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;2,4-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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine (PubChem CID 159035004) has the molecular formula C89H85Cl3I3N27O4 and a molecular weight of 2083.91 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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine.

Molecular Properties

Compound Name3-[(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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine
PubChem CID159035004
Molecular FormulaC89H85Cl3I3N27O4
Molecular Weight2083.91 g/mol
Exact Mass2081.35
IUPAC Name3-[(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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine
SMILESC[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.Clc1ncc(I)c(Cl)n1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C23H22N8O.C22H20ClIN6O.C22H22IN7O.C18H20N4O.C4HCl2IN2/c1-13(28-21-18(25-2)11-26-23(24)29-21)19-9-14-5-4-6-17(15-10-27-30(3)12-15)20(14)22(32)31(19)16-7-8-16;1-12(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;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/h4-6,9-13,16H,7-8H2,1,3H3,(H3,24,26,28,29);3-5,8-12,15H,6-7H2,1-2H3,(H,25,27,28);3-5,8-12,15H,6-7H2,1-2H3,(H3,24,25,27,28);3-5,8-11,14H,6-7,19H2,1-2H3;1H/t13-;2*12-;11-;/m0000./s1
InChIKeyJVIUMXBSUMZJGG-AAEJEIOTSA-N
XLogP17.82
TPSA380.91 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002083.91
LogP ≤ 517.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine with MolForge

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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-amino-5-isocyanopyrimidin-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;2,4-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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine (CID 159035004) 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-amino-5-isocyanopyrimidin-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;2,4-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-amino-5-isocyanopyrimidin-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;2,4-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-amino-5-isocyanopyrimidin-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;2,4-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.Clc1ncc(I)c(Cl)n1.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.
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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine?
The InChIKey is JVIUMXBSUMZJGG-AAEJEIOTSA-N. The full InChI is InChI=1S/C23H22N8O.C22H20ClIN6O.C22H22IN7O.C18H20N4O.C4HCl2IN2/c1-13(28-21-18(25-2)11-26-23(24)29-21)19-9-14-5-4-6-17(15-10-27-30(3)12-15)20(14)22(32)31(19)16-7-8-16;1-12(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;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/h4-6,9-13,16H,7-8H2,1,3H3,(H3,24,26,28,29);3-5,8-12,15H,6-7H2,1-2H3,(H,25,27,28);3-5,8-12,15H,6-7H2,1-2H3,(H3,24,25,27,28);3-5,8-11,14H,6-7,19H2,1-2H3;1H/t13-;2*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-amino-5-isocyanopyrimidin-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;2,4-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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine has a molecular weight of 2083.91 g/mol, XLogP of 17.82, 18 rotatable bonds, 6 hydrogen bond donors, and 30 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-amino-5-isocyanopyrimidin-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;2,4-dichloro-5-iodopyrimidine is sourced from PubChem (CID 159035004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).