N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C20H20ClF2N7O2 — CID 118475657

About N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475657) has the molecular formula C20H20ClF2N7O2 and a molecular weight of 463.88 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 118475657
• Molecular Formula: C20H20ClF2N7O2
• Molecular Weight: 463.88 g/mol
• Exact Mass: 463.13
• IUPAC Name: N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC(F)F)c3)ncc2Cl)c1
• InChI: InChI=1S/C20H20ClF2N7O2/c1-2-17(31)27-14-5-3-4-13(8-14)9-24-18-16(21)11-25-20(29-18)28-15-10-26-30(12-15)6-7-32-19(22)23/h2-5,8,10-12,19H,1,6-7,9H2,(H,27,31)(H2,24,25,28,29)
• InChIKey: IKGAWMMRFJVOML-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.88
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475657) is N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC(F)F)c3)ncc2Cl)c1.

What is the InChIKey of N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The InChIKey is IKGAWMMRFJVOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N7O2/c1-2-17(31)27-14-5-3-4-13(8-14)9-24-18-16(21)11-25-20(29-18)28-15-10-26-30(12-15)6-7-32-19(22)23/h2-5,8,10-12,19H,1,6-7,9H2,(H,27,31)(H2,24,25,28,29).

What are the key properties of N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 463.88 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).