(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one

C22H27ClN6O — CID 93126543

About (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one

(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 93126543) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 93126543
• Molecular Formula: C22H27ClN6O
• Molecular Weight: 426.95 g/mol
• Exact Mass: 426.19
• IUPAC Name: (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• SMILES: CCCc1nc(N2CCCN(C(=O)[C@@H](C)Cl)CC2)c2cnn(-c3ccccc3)c2n1
• InChI: InChI=1S/C22H27ClN6O/c1-3-8-19-25-20(27-11-7-12-28(14-13-27)22(30)16(2)23)18-15-24-29(21(18)26-19)17-9-5-4-6-10-17/h4-6,9-10,15-16H,3,7-8,11-14H2,1-2H3/t16-/m1/s1
• InChIKey: GVYQXFUMKGZBHO-MRXNPFEDSA-N
• XLogP: 3.43
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.95
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one?

The IUPAC name of (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one (CID 93126543) is (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one is CCCc1nc(N2CCCN(C(=O)[C@@H](C)Cl)CC2)c2cnn(-c3ccccc3)c2n1.

What is the InChIKey of (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is GVYQXFUMKGZBHO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-3-8-19-25-20(27-11-7-12-28(14-13-27)22(30)16(2)23)18-15-24-29(21(18)26-19)17-9-5-4-6-10-17/h4-6,9-10,15-16H,3,7-8,11-14H2,1-2H3/t16-/m1/s1.

What are the key properties of (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one?

(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 426.95 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 93126543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).