N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C27H26F3N7O2 — CID 163281077

About N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 163281077) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 163281077
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CCN(C)C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C27H26F3N7O2/c1-4-24(38)33-20-6-5-7-22(14-20)39-25-23(18-8-10-19(11-9-18)27(28,29)30)16-31-26(35-25)34-21-15-32-37(17-21)13-12-36(2)3/h4-11,14-17H,1,12-13H2,2-3H3,(H,33,38)(H,31,34,35)
• InChIKey: NMDUYICJNIILBQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 163281077) is N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CCN(C)C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1.

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

The InChIKey is NMDUYICJNIILBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-4-24(38)33-20-6-5-7-22(14-20)39-25-23(18-8-10-19(11-9-18)27(28,29)30)16-31-26(35-25)34-21-15-32-37(17-21)13-12-36(2)3/h4-11,14-17H,1,12-13H2,2-3H3,(H,33,38)(H,31,34,35).

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

N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 537.55 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 163281077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).