2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide

C29H29N7O4 — CID 175919488

About 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide

2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide (PubChem CID 175919488) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide.

Molecular Properties

• Compound Name: 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide
• PubChem CID: 175919488
• Molecular Formula: C29H29N7O4
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide
• SMILES: CC1(C)OC(=O)c2ccc(Nc3ncc(C(=O)NNCc4ccccn4)c(N[C@H](CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C29H29N7O4/c1-29(2)23-14-19(11-12-21(23)27(39)40-29)33-28-31-16-22(26(38)36-32-15-20-10-6-7-13-30-20)25(35-28)34-24(17-37)18-8-4-3-5-9-18/h3-14,16,24,32,37H,15,17H2,1-2H3,(H,36,38)(H2,31,33,34,35)/t24-/m1/s1
• InChIKey: GSFNILCKJUHYLM-XMMPIXPASA-N
• XLogP: 3.60
• TPSA: 150.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide?

The IUPAC name of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide (CID 175919488) is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide.

What is the SMILES notation for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide?

The canonical SMILES for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide is CC1(C)OC(=O)c2ccc(Nc3ncc(C(=O)NNCc4ccccn4)c(N[C@H](CO)c4ccccc4)n3)cc21.

What is the InChIKey of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide?

The InChIKey is GSFNILCKJUHYLM-XMMPIXPASA-N. The full InChI is InChI=1S/C29H29N7O4/c1-29(2)23-14-19(11-12-21(23)27(39)40-29)33-28-31-16-22(26(38)36-32-15-20-10-6-7-13-30-20)25(35-28)34-24(17-37)18-8-4-3-5-9-18/h3-14,16,24,32,37H,15,17H2,1-2H3,(H,36,38)(H2,31,33,34,35)/t24-/m1/s1.

What are the key properties of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide?

2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide has a molecular weight of 539.60 g/mol, XLogP of 3.60, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide is sourced from PubChem (CID 175919488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).