2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione

C29H32N7O4+ — CID 123302406

IUPAC2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione
SMILESCc1cc(OCCCN2C(=O)c3ccccc3C2=O)ccc1Nc1nc(NC2CCC(O)CC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C29H31N7O4/c1-17-15-20(40-14-4-13-36-27(38)21-5-2-3-6-22(21)28(36)39)11-12-23(17)33-29-34-25-24(30-16-31-25)26(35-29)32-18-7-9-19(37)10-8-18/h2-3,5-6,11-12,15-16,18-19,37H,4,7-10,13-14H2,1H3,(H3,30,31,32,33,34,35)/p+1
InChIKeyPMGQBSPBEWTYSG-UHFFFAOYSA-O
MW542.62 g/mol
LogP3.60
Rot. Bonds9

About 2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione

2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione (PubChem CID 123302406) has the molecular formula C29H32N7O4+ and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione
PubChem CID123302406
Molecular FormulaC29H32N7O4+
Molecular Weight542.62 g/mol
Exact Mass542.25
IUPAC Name2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione
SMILESCc1cc(OCCCN2C(=O)c3ccccc3C2=O)ccc1Nc1nc(NC2CCC(O)CC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C29H31N7O4/c1-17-15-20(40-14-4-13-36-27(38)21-5-2-3-6-22(21)28(36)39)11-12-23(17)33-29-34-25-24(30-16-31-25)26(35-29)32-18-7-9-19(37)10-8-18/h2-3,5-6,11-12,15-16,18-19,37H,4,7-10,13-14H2,1H3,(H3,30,31,32,33,34,35)/p+1
InChIKeyPMGQBSPBEWTYSG-UHFFFAOYSA-O
XLogP3.60
TPSA146.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione (CID 123302406) is 2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione is Cc1cc(OCCCN2C(=O)c3ccccc3C2=O)ccc1Nc1nc(NC2CCC(O)CC2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione?
The InChIKey is PMGQBSPBEWTYSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31N7O4/c1-17-15-20(40-14-4-13-36-27(38)21-5-2-3-6-22(21)28(36)39)11-12-23(17)33-29-34-25-24(30-16-31-25)26(35-29)32-18-7-9-19(37)10-8-18/h2-3,5-6,11-12,15-16,18-19,37H,4,7-10,13-14H2,1H3,(H3,30,31,32,33,34,35)/p+1.
What are the key properties of 2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione has a molecular weight of 542.62 g/mol, XLogP of 3.60, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 123302406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).