2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol

C25H29N7O4 — CID 66799390

IUPAC2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol
SMILESCCC(Nc1nc(NCc2cc([N+](=O)[O-])ccc2O)c2ncn(Cc3ccccc3)c2n1)C(C)(C)O
InChIInChI=1S/C25H29N7O4/c1-4-20(25(2,3)34)28-24-29-22(26-13-17-12-18(32(35)36)10-11-19(17)33)21-23(30-24)31(15-27-21)14-16-8-6-5-7-9-16/h5-12,15,20,33-34H,4,13-14H2,1-3H3,(H2,26,28,29,30)
InChIKeyDKZSYXPKGNYZJN-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.06
Rot. Bonds10

About 2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol

2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol (PubChem CID 66799390) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol
PubChem CID66799390
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol
SMILESCCC(Nc1nc(NCc2cc([N+](=O)[O-])ccc2O)c2ncn(Cc3ccccc3)c2n1)C(C)(C)O
InChIInChI=1S/C25H29N7O4/c1-4-20(25(2,3)34)28-24-29-22(26-13-17-12-18(32(35)36)10-11-19(17)33)21-23(30-24)31(15-27-21)14-16-8-6-5-7-9-16/h5-12,15,20,33-34H,4,13-14H2,1-3H3,(H2,26,28,29,30)
InChIKeyDKZSYXPKGNYZJN-UHFFFAOYSA-N
XLogP4.06
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol (CID 66799390) is 2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol is CCC(Nc1nc(NCc2cc([N+](=O)[O-])ccc2O)c2ncn(Cc3ccccc3)c2n1)C(C)(C)O.
What is the InChIKey of 2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol?
The InChIKey is DKZSYXPKGNYZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-4-20(25(2,3)34)28-24-29-22(26-13-17-12-18(32(35)36)10-11-19(17)33)21-23(30-24)31(15-27-21)14-16-8-6-5-7-9-16/h5-12,15,20,33-34H,4,13-14H2,1-3H3,(H2,26,28,29,30).
What are the key properties of 2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol?
2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol has a molecular weight of 491.55 g/mol, XLogP of 4.06, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol is sourced from PubChem (CID 66799390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).