4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine

C48H63ClN20O6 — CID 160631306

About 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine

4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine (PubChem CID 160631306) has the molecular formula C48H63ClN20O6 and a molecular weight of 1051.62 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine.

Molecular Properties

• Compound Name: 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine
• PubChem CID: 160631306
• Molecular Formula: C48H63ClN20O6
• Molecular Weight: 1051.62 g/mol
• Exact Mass: 1050.49
• IUPAC Name: 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine
• SMILES: CCCCNc1nc(N)c2[nH]cnc2n1.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(N3CCN(C)CC3)c([N+](=O)[O-])c1)C(=O)C2
• InChI: InChI=1S/C22H30N8O3.C17H19ClN6O3.C9H14N6/c1-3-4-7-24-22-25-20(23)16-13-19(31)29(21(16)26-22)14-15-5-6-17(18(12-15)30(32)33)28-10-8-27(2)9-11-28;1-2-3-6-20-17-21-15(19)11-8-14(25)23(16(11)22-17)9-10-4-5-12(18)13(7-10)24(26)27;1-2-3-4-11-9-14-7(10)6-8(15-9)13-5-12-6/h5-6,12H,3-4,7-11,13-14H2,1-2H3,(H3,23,24,25,26);4-5,7H,2-3,6,8-9H2,1H3,(H3,19,20,21,22);5H,2-4H2,1H3,(H4,10,11,12,13,14,15)
• InChIKey: RHYNQFMPHNJKAN-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 353.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1051.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine?

The IUPAC name of 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine (CID 160631306) is 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine.

What is the SMILES notation for 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine?

The canonical SMILES for 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine is CCCCNc1nc(N)c2[nH]cnc2n1.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)C2.CCCCNc1nc(N)c2c(n1)N(Cc1ccc(N3CCN(C)CC3)c([N+](=O)[O-])c1)C(=O)C2.

What is the InChIKey of 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine?

The InChIKey is RHYNQFMPHNJKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O3.C17H19ClN6O3.C9H14N6/c1-3-4-7-24-22-25-20(23)16-13-19(31)29(21(16)26-22)14-15-5-6-17(18(12-15)30(32)33)28-10-8-27(2)9-11-28;1-2-3-6-20-17-21-15(19)11-8-14(25)23(16(11)22-17)9-10-4-5-12(18)13(7-10)24(26)27;1-2-3-4-11-9-14-7(10)6-8(15-9)13-5-12-6/h5-6,12H,3-4,7-11,13-14H2,1-2H3,(H3,23,24,25,26);4-5,7H,2-3,6,8-9H2,1H3,(H3,19,20,21,22);5H,2-4H2,1H3,(H4,10,11,12,13,14,15).

What are the key properties of 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine?

4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine has a molecular weight of 1051.62 g/mol, XLogP of 6.09, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine is sourced from PubChem (CID 160631306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).