[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride

C46H64Cl2N22O4 — CID 158367901

About [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride

[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 158367901) has the molecular formula C46H64Cl2N22O4 and a molecular weight of 1060.07 g/mol. Its IUPAC name is [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
• PubChem CID: 158367901
• Molecular Formula: C46H64Cl2N22O4
• Molecular Weight: 1060.07 g/mol
• Exact Mass: 1058.49
• IUPAC Name: [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
• SMILES: CN1CCN(C(=O)Cl)CC1.CN1CCN(C(=O)N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1
• InChI: InChI=1S/C23H31N11O2.C17H21N9O.C6H11ClN2O.ClH/c1-30-4-6-32(7-5-30)23(35)33-3-2-17(14-33)34-15-27-19-18(16-12-25-21(24)26-13-16)28-22(29-20(19)34)31-8-10-36-11-9-31;18-16-20-7-11(8-21-16)13-14-15(26(10-22-14)12-1-2-19-9-12)24-17(23-13)25-3-5-27-6-4-25;1-8-2-4-9(5-3-8)6(7)10;/h12-13,15,17H,2-11,14H2,1H3,(H2,24,25,26);7-8,10,12,19H,1-6,9H2,(H2,18,20,21);2-5H2,1H3;1H
• InChIKey: OHHBLQNAEOJXKB-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 278.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.07
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?

The IUPAC name of [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride (CID 158367901) is [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride.

What is the SMILES notation for [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?

The canonical SMILES for [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride is CN1CCN(C(=O)Cl)CC1.CN1CCN(C(=O)N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)CC1.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1.

What is the InChIKey of [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?

The InChIKey is OHHBLQNAEOJXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N11O2.C17H21N9O.C6H11ClN2O.ClH/c1-30-4-6-32(7-5-30)23(35)33-3-2-17(14-33)34-15-27-19-18(16-12-25-21(24)26-13-16)28-22(29-20(19)34)31-8-10-36-11-9-31;18-16-20-7-11(8-21-16)13-14-15(26(10-22-14)12-1-2-19-9-12)24-17(23-13)25-3-5-27-6-4-25;1-8-2-4-9(5-3-8)6(7)10;/h12-13,15,17H,2-11,14H2,1H3,(H2,24,25,26);7-8,10,12,19H,1-6,9H2,(H2,18,20,21);2-5H2,1H3;1H.

What are the key properties of [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?

[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 1060.07 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-methylpiperazine-1-carbonyl chloride;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 158367901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).