8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione

C26H30BrN7O2 — CID 67562630

IUPAC8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2N)c(=O)c2c1nc(N[C@H]1CCCC[C@H]1N)n2Cc1ccccc1Br
InChIInChI=1S/C26H30BrN7O2/c1-32-23-22(24(35)34(26(32)36)15-17-9-3-5-11-19(17)28)33(14-16-8-2-4-10-18(16)27)25(31-23)30-21-13-7-6-12-20(21)29/h2-5,8-11,20-21H,6-7,12-15,28-29H2,1H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyKALSZBZVRYQALQ-RTWAWAEBSA-N
MW552.48 g/mol
LogP3.02
Rot. Bonds6

About 8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione

8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 67562630) has the molecular formula C26H30BrN7O2 and a molecular weight of 552.48 g/mol. Its IUPAC name is 8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID67562630
Molecular FormulaC26H30BrN7O2
Molecular Weight552.48 g/mol
Exact Mass551.16
IUPAC Name8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2N)c(=O)c2c1nc(N[C@H]1CCCC[C@H]1N)n2Cc1ccccc1Br
InChIInChI=1S/C26H30BrN7O2/c1-32-23-22(24(35)34(26(32)36)15-17-9-3-5-11-19(17)28)33(14-16-8-2-4-10-18(16)27)25(31-23)30-21-13-7-6-12-20(21)29/h2-5,8-11,20-21H,6-7,12-15,28-29H2,1H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyKALSZBZVRYQALQ-RTWAWAEBSA-N
XLogP3.02
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione (CID 67562630) is 8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(Cc2ccccc2N)c(=O)c2c1nc(N[C@H]1CCCC[C@H]1N)n2Cc1ccccc1Br.
What is the InChIKey of 8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is KALSZBZVRYQALQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H30BrN7O2/c1-32-23-22(24(35)34(26(32)36)15-17-9-3-5-11-19(17)28)33(14-16-8-2-4-10-18(16)27)25(31-23)30-21-13-7-6-12-20(21)29/h2-5,8-11,20-21H,6-7,12-15,28-29H2,1H3,(H,30,31)/t20-,21+/m1/s1.
What are the key properties of 8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione?
8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 552.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 67562630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).