N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C28H22Cl2N6O2 — CID 175551792

About N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 175551792) has the molecular formula C28H22Cl2N6O2 and a molecular weight of 545.43 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 175551792
• Molecular Formula: C28H22Cl2N6O2
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.12
• IUPAC Name: N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(=O)N3)ncc1Cl
• InChI: InChI=1S/C28H22Cl2N6O2/c1-2-25(37)33-23-8-3-4-9-24(23)34-26-21(30)15-31-28(36-26)32-18-10-11-22-19(14-18)20(27(38)35-22)13-16-6-5-7-17(29)12-16/h2-12,14-15,20H,1,13H2,(H,33,37)(H,35,38)(H2,31,32,34,36)
• InChIKey: OZMSIZYLEDJFDY-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 175551792) is N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(=O)N3)ncc1Cl.

What is the InChIKey of N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is OZMSIZYLEDJFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N6O2/c1-2-25(37)33-23-8-3-4-9-24(23)34-26-21(30)15-31-28(36-26)32-18-10-11-22-19(14-18)20(27(38)35-22)13-16-6-5-7-17(29)12-16/h2-12,14-15,20H,1,13H2,(H,33,37)(H,35,38)(H2,31,32,34,36).

What are the key properties of N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 545.43 g/mol, XLogP of 6.67, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 175551792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).