(4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C27H30ClN7O4 — CID 89153298

About (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

(4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 89153298) has the molecular formula C27H30ClN7O4 and a molecular weight of 552.04 g/mol. Its IUPAC name is (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 89153298
• Molecular Formula: C27H30ClN7O4
• Molecular Weight: 552.04 g/mol
• Exact Mass: 551.20
• IUPAC Name: (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: C[C@@H](OCC(=O)NC1CC1)n1cnc2c(N)nc(C#CCC3CCN(C(=O)Oc4ccc(Cl)cc4)CC3)nc21
• InChI: InChI=1S/C27H30ClN7O4/c1-17(38-15-23(36)31-20-7-8-20)35-16-30-24-25(29)32-22(33-26(24)35)4-2-3-18-11-13-34(14-12-18)27(37)39-21-9-5-19(28)6-10-21/h5-6,9-10,16-18,20H,3,7-8,11-15H2,1H3,(H,31,36)(H2,29,32,33)/t17-/m1/s1
• InChIKey: VKCIQURTJXTYNG-QGZVFWFLSA-N
• XLogP: 3.53
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 89153298) is (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The canonical SMILES for (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is C[C@@H](OCC(=O)NC1CC1)n1cnc2c(N)nc(C#CCC3CCN(C(=O)Oc4ccc(Cl)cc4)CC3)nc21.

What is the InChIKey of (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The InChIKey is VKCIQURTJXTYNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30ClN7O4/c1-17(38-15-23(36)31-20-7-8-20)35-16-30-24-25(29)32-22(33-26(24)35)4-2-3-18-11-13-34(14-12-18)27(37)39-21-9-5-19(28)6-10-21/h5-6,9-10,16-18,20H,3,7-8,11-15H2,1H3,(H,31,36)(H2,29,32,33)/t17-/m1/s1.

What are the key properties of (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

(4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 552.04 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 89153298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).