3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide

C24H28F3N7O2 — CID 123647137

About 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide

3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide (PubChem CID 123647137) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
• PubChem CID: 123647137
• Molecular Formula: C24H28F3N7O2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.23
• IUPAC Name: 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
• SMILES: C=CC(=O)Nc1cc(C2CCC2)ccc1Nc1nc(NC2CCCN(C(N)=O)C2)ncc1C(F)(F)F
• InChI: InChI=1S/C24H28F3N7O2/c1-2-20(35)31-19-11-15(14-5-3-6-14)8-9-18(19)32-21-17(24(25,26)27)12-29-23(33-21)30-16-7-4-10-34(13-16)22(28)36/h2,8-9,11-12,14,16H,1,3-7,10,13H2,(H2,28,36)(H,31,35)(H2,29,30,32,33)
• InChIKey: YCLOZDDWZIWAGZ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 125.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.59
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-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide?

The IUPAC name of 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide (CID 123647137) is 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide.

What is the SMILES notation for 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide?

The canonical SMILES for 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide is C=CC(=O)Nc1cc(C2CCC2)ccc1Nc1nc(NC2CCCN(C(N)=O)C2)ncc1C(F)(F)F.

What is the InChIKey of 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide?

The InChIKey is YCLOZDDWZIWAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-2-20(35)31-19-11-15(14-5-3-6-14)8-9-18(19)32-21-17(24(25,26)27)12-29-23(33-21)30-16-7-4-10-34(13-16)22(28)36/h2,8-9,11-12,14,16H,1,3-7,10,13H2,(H2,28,36)(H,31,35)(H2,29,30,32,33).

What are the key properties of 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide?

3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 123647137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).