3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C25H23ClN6O2 — CID 91231090

About 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid

3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 91231090) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 91231090
• Molecular Formula: C25H23ClN6O2
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.16
• IUPAC Name: 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: Cc1ccc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(NCCc3cn[nH]c3)n2)cc1Cl
• InChI: InChI=1S/C25H23ClN6O2/c1-16-5-7-20(12-22(16)26)31-25-28-15-21(19-4-2-3-17(11-19)6-8-23(33)34)24(32-25)27-10-9-18-13-29-30-14-18/h2-8,11-15H,9-10H2,1H3,(H,29,30)(H,33,34)(H2,27,28,31,32)
• InChIKey: BUTMFQMILIWHCT-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 91231090) is 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is Cc1ccc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(NCCc3cn[nH]c3)n2)cc1Cl.

What is the InChIKey of 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is BUTMFQMILIWHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-16-5-7-20(12-22(16)26)31-25-28-15-21(19-4-2-3-17(11-19)6-8-23(33)34)24(32-25)27-10-9-18-13-29-30-14-18/h2-8,11-15H,9-10H2,1H3,(H,29,30)(H,33,34)(H2,27,28,31,32).

What are the key properties of 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 474.95 g/mol, XLogP of 5.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91231090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).