4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide

C24H27N7O3 — CID 154949432

About 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide

4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 154949432) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 154949432
• Molecular Formula: C24H27N7O3
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.22
• IUPAC Name: 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide
• SMILES: CC1C=Cc2c(ccn2C)C1Nc1nc(Nc2ccc3c(c2)NCC(O)CO3)ncc1C(N)=O
• InChI: InChI=1S/C24H27N7O3/c1-13-3-5-19-16(7-8-31(19)2)21(13)29-23-17(22(25)33)11-27-24(30-23)28-14-4-6-20-18(9-14)26-10-15(32)12-34-20/h3-9,11,13,15,21,26,32H,10,12H2,1-2H3,(H2,25,33)(H2,27,28,29,30)
• InChIKey: CYPUMKTYFBPJOU-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 139.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide (CID 154949432) is 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide is CC1C=Cc2c(ccn2C)C1Nc1nc(Nc2ccc3c(c2)NCC(O)CO3)ncc1C(N)=O.

What is the InChIKey of 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is CYPUMKTYFBPJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-13-3-5-19-16(7-8-31(19)2)21(13)29-23-17(22(25)33)11-27-24(30-23)28-14-4-6-20-18(9-14)26-10-15(32)12-34-20/h3-9,11,13,15,21,26,32H,10,12H2,1-2H3,(H2,25,33)(H2,27,28,29,30).

What are the key properties of 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide?

4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 2.64, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,5-dimethyl-4,5-dihydroindol-4-yl)amino]-2-[(3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 154949432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).