4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide

C23H32N6O3 — CID 152813912

About 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide

4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide (PubChem CID 152813912) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 152813912
• Molecular Formula: C23H32N6O3
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.25
• IUPAC Name: 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide
• SMILES: CCCCCO[C@]1(C)CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1
• InChI: InChI=1S/C23H32N6O3/c1-3-4-5-10-32-23(2)13-26-18-11-16(8-9-19(18)31-14-23)28-22-25-12-17(20(24)30)21(29-22)27-15-6-7-15/h8-9,11-12,15,26H,3-7,10,13-14H2,1-2H3,(H2,24,30)(H2,25,27,28,29)/t23-/m1/s1
• InChIKey: SRZRPHINPIBTBV-HSZRJFAPSA-N
• XLogP: 3.66
• TPSA: 123.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide (CID 152813912) is 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide is CCCCCO[C@]1(C)CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1.

What is the InChIKey of 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is SRZRPHINPIBTBV-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-3-4-5-10-32-23(2)13-26-18-11-16(8-9-19(18)31-14-23)28-22-25-12-17(20(24)30)21(29-22)27-15-6-7-15/h8-9,11-12,15,26H,3-7,10,13-14H2,1-2H3,(H2,24,30)(H2,25,27,28,29)/t23-/m1/s1.

What are the key properties of 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide?

4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.66, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-2-[[(3R)-3-methyl-3-pentoxy-4,5-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 152813912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).