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

C27H29F3N8O4 — CID 90331297

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

N-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide (PubChem CID 90331297) has the molecular formula C27H29F3N8O4 and a molecular weight of 586.58 g/mol. Its IUPAC name is N-[2-[[2-[[2-(4-acetylpiperazin-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-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
• PubChem CID: 90331297
• Molecular Formula: C27H29F3N8O4
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.23
• IUPAC Name: N-[2-[[2-[[2-(4-acetylpiperazin-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(C(C)=O)CC3)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C27H29F3N8O4/c1-5-23(40)33-21-14-18(41-3)6-7-20(21)34-25-19(27(28,29)30)15-31-26(36-25)32-17-12-22(35-24(13-17)42-4)38-10-8-37(9-11-38)16(2)39/h5-7,12-15H,1,8-11H2,2-4H3,(H,33,40)(H2,31,32,34,35,36)
• InChIKey: NNTBMPCAQRKEEK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 133.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	4.19
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-acetylpiperazin-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-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide (CID 90331297) is N-[2-[[2-[[2-(4-acetylpiperazin-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-acetylpiperazin-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-acetylpiperazin-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(C(C)=O)CC3)c2)ncc1C(F)(F)F.

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

The InChIKey is NNTBMPCAQRKEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O4/c1-5-23(40)33-21-14-18(41-3)6-7-20(21)34-25-19(27(28,29)30)15-31-26(36-25)32-17-12-22(35-24(13-17)42-4)38-10-8-37(9-11-38)16(2)39/h5-7,12-15H,1,8-11H2,2-4H3,(H,33,40)(H2,31,32,34,35,36).

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

N-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide has a molecular weight of 586.58 g/mol, XLogP of 4.19, 9 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-acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 90331297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).