N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide

C30H33Cl2N9O3 — CID 46174569

About N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide

N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide (PubChem CID 46174569) has the molecular formula C30H33Cl2N9O3 and a molecular weight of 638.56 g/mol. Its IUPAC name is N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
• PubChem CID: 46174569
• Molecular Formula: C30H33Cl2N9O3
• Molecular Weight: 638.56 g/mol
• Exact Mass: 637.21
• IUPAC Name: N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
• SMILES: CCNC1(C(=O)NC(C)C(=O)NCC(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C30H33Cl2N9O3/c1-3-37-30(29(44)38-18(2)28(43)34-16-23(33)42)12-14-40(15-13-30)26-24-27(36-17-35-26)41(20-10-8-19(31)9-11-20)25(39-24)21-6-4-5-7-22(21)32/h4-11,17-18,37H,3,12-16H2,1-2H3,(H2,33,42)(H,34,43)(H,38,44)
• InChIKey: YQNWFVSWNNGAKM-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 160.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide?

The IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide (CID 46174569) is N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide.

What is the SMILES notation for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide?

The canonical SMILES for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide is CCNC1(C(=O)NC(C)C(=O)NCC(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.

What is the InChIKey of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide?

The InChIKey is YQNWFVSWNNGAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N9O3/c1-3-37-30(29(44)38-18(2)28(43)34-16-23(33)42)12-14-40(15-13-30)26-24-27(36-17-35-26)41(20-10-8-19(31)9-11-20)25(39-24)21-6-4-5-7-22(21)32/h4-11,17-18,37H,3,12-16H2,1-2H3,(H2,33,42)(H,34,43)(H,38,44).

What are the key properties of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide?

N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide has a molecular weight of 638.56 g/mol, XLogP of 2.84, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide is sourced from PubChem (CID 46174569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).