1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile

C52H50Cl2N14O4 — CID 158500461

About 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile

1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile (PubChem CID 158500461) has the molecular formula C52H50Cl2N14O4 and a molecular weight of 1005.97 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile
• PubChem CID: 158500461
• Molecular Formula: C52H50Cl2N14O4
• Molecular Weight: 1005.97 g/mol
• Exact Mass: 1004.35
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile
• SMILES: C[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5Cl)c4c3C#N)cn2)CCN1.C[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5Cl)c4c3C#N)cn2)CCN1C(=O)CO
• InChI: InChI=1S/C27H26ClN7O3.C25H24ClN7O/c1-17-14-33(9-10-34(17)24(37)16-36)27-30-12-19(13-31-27)20-7-8-21-25(22(20)11-29)35(32(2)26(21)38)15-18-5-3-4-6-23(18)28;1-16-14-32(10-9-28-16)25-29-12-18(13-30-25)19-7-8-20-23(21(19)11-27)33(31(2)24(20)34)15-17-5-3-4-6-22(17)26/h3-8,12-13,17,36H,9-10,14-16H2,1-2H3;3-8,12-13,16,28H,9-10,14-15H2,1-2H3/t17-;16-/m11/s1
• InChIKey: HJVDBXOFXXHDJX-IWOKJYGASA-N
• XLogP: 5.57
• TPSA: 212.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.97
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile (CID 158500461) is 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile is C[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5Cl)c4c3C#N)cn2)CCN1.C[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5Cl)c4c3C#N)cn2)CCN1C(=O)CO.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile?

The InChIKey is HJVDBXOFXXHDJX-IWOKJYGASA-N. The full InChI is InChI=1S/C27H26ClN7O3.C25H24ClN7O/c1-17-14-33(9-10-34(17)24(37)16-36)27-30-12-19(13-31-27)20-7-8-21-25(22(20)11-29)35(32(2)26(21)38)15-18-5-3-4-6-23(18)28;1-16-14-32(10-9-28-16)25-29-12-18(13-30-25)19-7-8-20-23(21(19)11-27)33(31(2)24(20)34)15-17-5-3-4-6-22(17)26/h3-8,12-13,17,36H,9-10,14-16H2,1-2H3;3-8,12-13,16,28H,9-10,14-15H2,1-2H3/t17-;16-/m11/s1.

What are the key properties of 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile?

1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile has a molecular weight of 1005.97 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazole-7-carbonitrile;1-[(2-chlorophenyl)methyl]-2-methyl-6-[2-[(3R)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-oxoindazole-7-carbonitrile is sourced from PubChem (CID 158500461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).