N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide

C29H34F2N6O4 — CID 122604640

About N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide

N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide (PubChem CID 122604640) has the molecular formula C29H34F2N6O4 and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
• PubChem CID: 122604640
• Molecular Formula: C29H34F2N6O4
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.26
• IUPAC Name: N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)cc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
• InChI: InChI=1S/C29H34F2N6O4/c1-6-25(38)34-22-13-19(37-10-8-36(7-2)9-11-37)12-18(3)28(22)35-29-32-15-20(16-33-29)41-17-21-26(30)23(39-4)14-24(40-5)27(21)31/h6,12-16H,1,7-11,17H2,2-5H3,(H,34,38)(H,32,33,35)
• InChIKey: YHGNSFIRQXAUBS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.67
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-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide (CID 122604640) is N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)cc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1.

What is the InChIKey of N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?

The InChIKey is YHGNSFIRQXAUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O4/c1-6-25(38)34-22-13-19(37-10-8-36(7-2)9-11-37)12-18(3)28(22)35-29-32-15-20(16-33-29)41-17-21-26(30)23(39-4)14-24(40-5)27(21)31/h6,12-16H,1,7-11,17H2,2-5H3,(H,34,38)(H,32,33,35).

What are the key properties of N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?

N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide has a molecular weight of 568.63 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 122604640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).