6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one

C42H60N18O4 — CID 158050561

IUPAC6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)c(N)c3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c2n1
InChIInChI=1S/C21H29N9O3.C21H31N9O/c1-3-4-7-23-20-25-18(22)17-19(26-20)29(21(31)24-17)13-14-5-6-15(16(12-14)30(32)33)28-10-8-27(2)9-11-28;1-3-4-7-24-20-26-18(23)17-19(27-20)30(21(31)25-17)13-14-5-6-16(15(22)12-14)29-10-8-28(2)9-11-29/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,24,31)(H3,22,23,25,26);5-6,12H,3-4,7-11,13,22H2,1-2H3,(H,25,31)(H3,23,24,26,27)
InChIKeyFJKSMULHLBVPFB-UHFFFAOYSA-N
MW881.06 g/mol
LogP2.92
Rot. Bonds15

About 6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one

6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one (PubChem CID 158050561) has the molecular formula C42H60N18O4 and a molecular weight of 881.06 g/mol. Its IUPAC name is 6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one
PubChem CID158050561
Molecular FormulaC42H60N18O4
Molecular Weight881.06 g/mol
Exact Mass880.50
IUPAC Name6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)c(N)c3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c2n1
InChIInChI=1S/C21H29N9O3.C21H31N9O/c1-3-4-7-23-20-25-18(22)17-19(26-20)29(21(31)24-17)13-14-5-6-15(16(12-14)30(32)33)28-10-8-27(2)9-11-28;1-3-4-7-24-20-26-18(23)17-19(27-20)30(21(31)25-17)13-14-5-6-16(15(22)12-14)29-10-8-28(2)9-11-29/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,24,31)(H3,22,23,25,26);5-6,12H,3-4,7-11,13,22H2,1-2H3,(H,25,31)(H3,23,24,26,27)
InChIKeyFJKSMULHLBVPFB-UHFFFAOYSA-N
XLogP2.92
TPSA285.36 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.06
LogP ≤ 52.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one (CID 158050561) is 6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)c(N)c3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c2n1.
What is the InChIKey of 6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one?
The InChIKey is FJKSMULHLBVPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O3.C21H31N9O/c1-3-4-7-23-20-25-18(22)17-19(26-20)29(21(31)24-17)13-14-5-6-15(16(12-14)30(32)33)28-10-8-27(2)9-11-28;1-3-4-7-24-20-26-18(23)17-19(27-20)30(21(31)25-17)13-14-5-6-16(15(22)12-14)29-10-8-28(2)9-11-29/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,24,31)(H3,22,23,25,26);5-6,12H,3-4,7-11,13,22H2,1-2H3,(H,25,31)(H3,23,24,26,27).
What are the key properties of 6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one?
6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one has a molecular weight of 881.06 g/mol, XLogP of 2.92, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 158050561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).