N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

C29H32F2N8O3 — CID 146498272

About N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (PubChem CID 146498272) has the molecular formula C29H32F2N8O3 and a molecular weight of 578.62 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
• PubChem CID: 146498272
• Molecular Formula: C29H32F2N8O3
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.26
• IUPAC Name: N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1OCCN1CCN(C)CC1
• InChI: InChI=1S/C29H32F2N8O3/c1-4-28(40)36-22-14-23(26(42-29(30)31)16-25(22)41-12-11-39-9-7-37(2)8-10-39)35-27-15-21(32-18-33-27)19-5-6-24-20(13-19)17-34-38(24)3/h4-6,13-18,29H,1,7-12H2,2-3H3,(H,36,40)(H,32,33,35)
• InChIKey: MILFFIIOWAIZHI-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (CID 146498272) is N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1OCCN1CCN(C)CC1.

What is the InChIKey of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The InChIKey is MILFFIIOWAIZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O3/c1-4-28(40)36-22-14-23(26(42-29(30)31)16-25(22)41-12-11-39-9-7-37(2)8-10-39)35-27-15-21(32-18-33-27)19-5-6-24-20(13-19)17-34-38(24)3/h4-6,13-18,29H,1,7-12H2,2-3H3,(H,36,40)(H,32,33,35).

What are the key properties of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide has a molecular weight of 578.62 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 146498272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).