N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

C30H33F2N7O3 — CID 118913049

About N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (PubChem CID 118913049) has the molecular formula C30H33F2N7O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
• PubChem CID: 118913049
• Molecular Formula: C30H33F2N7O3
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.26
• IUPAC Name: N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN1CCN(C)CC1
• InChI: InChI=1S/C30H33F2N7O3/c1-4-28(40)34-24-17-23(26(41-3)18-27(24)42-16-15-38-13-11-37(2)12-14-38)36-30-33-10-9-22(35-30)21-19-39(29(31)32)25-8-6-5-7-20(21)25/h4-10,17-19,29H,1,11-16H2,2-3H3,(H,34,40)(H,33,35,36)
• InChIKey: CRTGAYDBZMTWDH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (CID 118913049) is N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN1CCN(C)CC1.

What is the InChIKey of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The InChIKey is CRTGAYDBZMTWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O3/c1-4-28(40)34-24-17-23(26(41-3)18-27(24)42-16-15-38-13-11-37(2)12-14-38)36-30-33-10-9-22(35-30)21-19-39(29(31)32)25-8-6-5-7-20(21)25/h4-10,17-19,29H,1,11-16H2,2-3H3,(H,34,40)(H,33,35,36).

What are the key properties of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide has a molecular weight of 577.64 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118913049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).