N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C26H25ClF2N8O — CID 163281256

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

N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 163281256) has the molecular formula C26H25ClF2N8O and a molecular weight of 538.99 g/mol. Its IUPAC name is N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• PubChem CID: 163281256
• Molecular Formula: C26H25ClF2N8O
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.18
• IUPAC Name: N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(CCN(C)C)c3)ncc2-c2ccc(F)c(Cl)c2)c1
• InChI: InChI=1S/C26H25ClF2N8O/c1-4-24(38)32-17-6-8-22(29)23(12-17)34-25-19(16-5-7-21(28)20(27)11-16)14-30-26(35-25)33-18-13-31-37(15-18)10-9-36(2)3/h4-8,11-15H,1,9-10H2,2-3H3,(H,32,38)(H2,30,33,34,35)
• InChIKey: QQFJPCJMARJQNG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	5.45
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-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 163281256) is N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(CCN(C)C)c3)ncc2-c2ccc(F)c(Cl)c2)c1.

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

The InChIKey is QQFJPCJMARJQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N8O/c1-4-24(38)32-17-6-8-22(29)23(12-17)34-25-19(16-5-7-21(28)20(27)11-16)14-30-26(35-25)33-18-13-31-37(15-18)10-9-36(2)3/h4-8,11-15H,1,9-10H2,2-3H3,(H,32,38)(H2,30,33,34,35).

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

N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 538.99 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 163281256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).