N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide

C27H31F3N8O3 — CID 90331520

About N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide

N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide (PubChem CID 90331520) has the molecular formula C27H31F3N8O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
• PubChem CID: 90331520
• Molecular Formula: C27H31F3N8O3
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.25
• IUPAC Name: N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(CC)CC3)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C27H31F3N8O3/c1-5-23(39)33-21-15-18(40-3)7-8-20(21)34-25-19(27(28,29)30)16-31-26(36-25)32-17-13-22(35-24(14-17)41-4)38-11-9-37(6-2)10-12-38/h5,7-8,13-16H,1,6,9-12H2,2-4H3,(H,33,39)(H2,31,32,34,35,36)
• InChIKey: KXKOZRYIPNJLGP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 116.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
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-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide (CID 90331520) is N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(CC)CC3)c2)ncc1C(F)(F)F.

What is the InChIKey of N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

The InChIKey is KXKOZRYIPNJLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O3/c1-5-23(39)33-21-15-18(40-3)7-8-20(21)34-25-19(27(28,29)30)16-31-26(36-25)32-17-13-22(35-24(14-17)41-4)38-11-9-37(6-2)10-12-38/h5,7-8,13-16H,1,6,9-12H2,2-4H3,(H,33,39)(H2,31,32,34,35,36).

What are the key properties of N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide has a molecular weight of 572.59 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 90331520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).