N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide

C32H32F3N9O3 — CID 90333886

About N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide

N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 90333886) has the molecular formula C32H32F3N9O3 and a molecular weight of 647.66 g/mol. Its IUPAC name is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 90333886
• Molecular Formula: C32H32F3N9O3
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.26
• IUPAC Name: N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CN2CCNCC2C(=O)c2ccncc2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C32H32F3N9O3/c1-4-27(45)40-25-13-20(18-44-12-11-37-17-26(44)29(46)21-7-9-36-10-8-21)5-6-23(25)41-30-22(32(33,34)35)16-39-31(43-30)42-24-14-28(47-3)38-15-19(24)2/h4-10,13-16,26,37H,1,11-12,17-18H2,2-3H3,(H,40,45)(H2,38,39,41,42,43)
• InChIKey: XCOYRMGEXLBLDW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 146.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide (CID 90333886) is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CN2CCNCC2C(=O)c2ccncc2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F.

What is the InChIKey of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is XCOYRMGEXLBLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N9O3/c1-4-27(45)40-25-13-20(18-44-12-11-37-17-26(44)29(46)21-7-9-36-10-8-21)5-6-23(25)41-30-22(32(33,34)35)16-39-31(43-30)42-24-14-28(47-3)38-15-19(24)2/h4-10,13-16,26,37H,1,11-12,17-18H2,2-3H3,(H,40,45)(H2,38,39,41,42,43).

What are the key properties of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide?

N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 647.66 g/mol, XLogP of 4.87, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[2-(pyridine-4-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 90333886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).