(E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide

C25H30ClFN8O2 — CID 163280804

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

(E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 163280804) has the molecular formula C25H30ClFN8O2 and a molecular weight of 529.02 g/mol. Its IUPAC name is (E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 163280804
• Molecular Formula: C25H30ClFN8O2
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.22
• IUPAC Name: (E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C4CCC(O)CC4)c3)ncc2Cl)c1
• InChI: InChI=1S/C25H30ClFN8O2/c1-34(2)11-3-4-23(37)30-16-5-10-21(27)22(12-16)32-24-20(26)14-28-25(33-24)31-17-13-29-35(15-17)18-6-8-19(36)9-7-18/h3-5,10,12-15,18-19,36H,6-9,11H2,1-2H3,(H,30,37)(H2,28,31,32,33)/b4-3+
• InChIKey: MNUKTPMCAWHQRG-ONEGZZNKSA-N
• XLogP: 4.49
• TPSA: 120.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide (CID 163280804) is (E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide.

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

The canonical SMILES for (E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C4CCC(O)CC4)c3)ncc2Cl)c1.

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

The InChIKey is MNUKTPMCAWHQRG-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H30ClFN8O2/c1-34(2)11-3-4-23(37)30-16-5-10-21(27)22(12-16)32-24-20(26)14-28-25(33-24)31-17-13-29-35(15-17)18-6-8-19(36)9-7-18/h3-5,10,12-15,18-19,36H,6-9,11H2,1-2H3,(H,30,37)(H2,28,31,32,33)/b4-3+.

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

(E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 529.02 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 163280804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).