4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one

C24H33ClN8O — CID 88577013

About 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one

4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 88577013) has the molecular formula C24H33ClN8O and a molecular weight of 485.04 g/mol. Its IUPAC name is 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
• PubChem CID: 88577013
• Molecular Formula: C24H33ClN8O
• Molecular Weight: 485.04 g/mol
• Exact Mass: 484.25
• IUPAC Name: 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
• SMILES: [H]/N=C/C(CNC1CCN(C)CC1)Nc1ncc(Cl)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1
• InChI: InChI=1S/C24H33ClN8O/c1-24(2)20-15(5-4-6-19(20)31-22(24)34)12-28-21-18(25)14-29-23(32-21)30-17(11-26)13-27-16-7-9-33(3)10-8-16/h4-6,11,14,16-17,26-27H,7-10,12-13H2,1-3H3,(H,31,34)(H2,28,29,30,32)/b26-11+
• InChIKey: BMWCWZFRDNKSDC-KBKYJPHKSA-N
• XLogP: 3.09
• TPSA: 118.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.04
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?

The IUPAC name of 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one (CID 88577013) is 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one.

What is the SMILES notation for 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?

The canonical SMILES for 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one is [H]/N=C/C(CNC1CCN(C)CC1)Nc1ncc(Cl)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1.

What is the InChIKey of 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?

The InChIKey is BMWCWZFRDNKSDC-KBKYJPHKSA-N. The full InChI is InChI=1S/C24H33ClN8O/c1-24(2)20-15(5-4-6-19(20)31-22(24)34)12-28-21-18(25)14-29-23(32-21)30-17(11-26)13-27-16-7-9-33(3)10-8-16/h4-6,11,14,16-17,26-27H,7-10,12-13H2,1-3H3,(H,31,34)(H2,28,29,30,32)/b26-11+.

What are the key properties of 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?

4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 485.04 g/mol, XLogP of 3.09, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-chloro-2-[[1-imino-3-[(1-methylpiperidin-4-yl)amino]propan-2-yl]amino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 88577013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).