1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide

C₂₇H₂₉N₇O₄ — CID 155524096

About 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide

1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide (PubChem CID 155524096) has the molecular formula C₂₇H₂₉N₇O₄ and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide
• PubChem CID: 155524096
• Molecular Formula: C₂₇H₂₉N₇O₄
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.23
• IUPAC Name: 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N1CCC(C(N)=O)CC1
• InChI: InChI=1S/C27H29N7O4/c1-3-24(35)30-19-15-20(22(38-2)16-21(19)34-13-10-17(11-14-34)25(28)36)31-27-29-12-9-23(33-27)32-26(37)18-7-5-4-6-8-18/h3-9,12,15-17H,1,10-11,13-14H2,2H3,(H2,28,36)(H,30,35)(H2,29,31,32,33,37)
• InChIKey: FQQIBHZUSATOSF-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 151.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
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 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide (CID 155524096) is 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide is C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N1CCC(C(N)=O)CC1.

What is the InChIKey of 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide?

The InChIKey is FQQIBHZUSATOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-3-24(35)30-19-15-20(22(38-2)16-21(19)34-13-10-17(11-14-34)25(28)36)31-27-29-12-9-23(33-27)32-26(37)18-7-5-4-6-8-18/h3-9,12,15-17H,1,10-11,13-14H2,2H3,(H2,28,36)(H,30,35)(H2,29,31,32,33,37).

What are the key properties of 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide?

1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 155524096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155524096 — identifiers, structure, computed properties (public domain)

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