N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide

C32H32F3N9O3 — CID 90333411

About N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[4-(pyridine-3-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-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 90333411) 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-[[4-(pyridine-3-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-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 90333411
• 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-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CN2CCN(C(=O)c3cccnc3)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C32H32F3N9O3/c1-4-27(45)39-26-14-21(19-43-10-12-44(13-11-43)30(46)22-6-5-9-36-17-22)7-8-24(26)40-29-23(32(33,34)35)18-38-31(42-29)41-25-15-28(47-3)37-16-20(25)2/h4-9,14-18H,1,10-13,19H2,2-3H3,(H,39,45)(H2,37,38,40,41,42)
• InChIKey: XYQHLTZBRYINLW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 137.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	5.17
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-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[4-(pyridine-3-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-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide (CID 90333411) is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[4-(pyridine-3-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-[[4-(pyridine-3-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-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CN2CCN(C(=O)c3cccnc3)CC2)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-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide?

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

What are the key properties of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[4-(pyridine-3-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-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 647.66 g/mol, XLogP of 5.17, 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-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 90333411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).