4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C49H42N16O2 — CID 123208875

About 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 123208875) has the molecular formula C49H42N16O2 and a molecular weight of 886.98 g/mol. Its IUPAC name is 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 123208875
• Molecular Formula: C49H42N16O2
• Molecular Weight: 886.98 g/mol
• Exact Mass: 886.37
• IUPAC Name: 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
• SMILES: CC(Nc1nc(-c2cc(-c3cnn(C)c3)c3c(=O)n(C4CC4)c(C(C)Nc4nc(N)ncc4C#N)cc3c2)nc(N)c1C#N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C49H42N16O2/c1-26(57-45-31(19-50)21-54-49(53)61-45)40-18-29-15-30(16-37(33-23-56-63(4)25-33)42(29)48(67)65(40)35-13-14-35)44-59-43(52)38(20-51)46(60-44)58-27(2)39-17-28-9-8-12-36(32-22-55-62(3)24-32)41(28)47(66)64(39)34-10-6-5-7-11-34/h5-12,15-18,21-27,35H,13-14H2,1-4H3,(H3,52,58,59,60)(H3,53,54,57,61)
• InChIKey: KOYYOFJIGZMNNZ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 254.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.98
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 123208875) is 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(-c2cc(-c3cnn(C)c3)c3c(=O)n(C4CC4)c(C(C)Nc4nc(N)ncc4C#N)cc3c2)nc(N)c1C#N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is KOYYOFJIGZMNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N16O2/c1-26(57-45-31(19-50)21-54-49(53)61-45)40-18-29-15-30(16-37(33-23-56-63(4)25-33)42(29)48(67)65(40)35-13-14-35)44-59-43(52)38(20-51)46(60-44)58-27(2)39-17-28-9-8-12-36(32-22-55-62(3)24-32)41(28)47(66)64(39)34-10-6-5-7-11-34/h5-12,15-18,21-27,35H,13-14H2,1-4H3,(H3,52,58,59,60)(H3,53,54,57,61).

What are the key properties of 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?

4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 886.98 g/mol, XLogP of 6.94, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123208875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).