N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

C25H26F3N7O3 — CID 90330929

About N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 90330929) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• PubChem CID: 90330929
• Molecular Formula: C25H26F3N7O3
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCOCC3)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C25H26F3N7O3/c1-4-21(36)31-19-11-15(2)5-6-18(19)32-23-17(25(26,27)28)14-29-24(34-23)30-16-12-20(33-22(13-16)37-3)35-7-9-38-10-8-35/h4-6,11-14H,1,7-10H2,2-3H3,(H,31,36)(H2,29,30,32,33,34)
• InChIKey: GONRJGXUEKIXMV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
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-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 90330929) is N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCOCC3)c2)ncc1C(F)(F)F.

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

The InChIKey is GONRJGXUEKIXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-4-21(36)31-19-11-15(2)5-6-18(19)32-23-17(25(26,27)28)14-29-24(34-23)30-16-12-20(33-22(13-16)37-3)35-7-9-38-10-8-35/h4-6,11-14H,1,7-10H2,2-3H3,(H,31,36)(H2,29,30,32,33,34).

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

N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 529.52 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(2-methoxy-6-morpholin-4-yl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 90330929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).