2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one

C19H26N6O3 — CID 135524756

IUPAC2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN(CCO)CCO
InChIInChI=1S/C19H26N6O3/c26-12-10-24(11-13-27)8-4-5-9-25-14-20-16-17(25)22-19(23-18(16)28)21-15-6-2-1-3-7-15/h1-3,6-7,14,26-27H,4-5,8-13H2,(H2,21,22,23,28)
InChIKeyQDYUJYCBYZEGGD-UHFFFAOYSA-N
MW386.46 g/mol
LogP0.93
Rot. Bonds11

About 2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one

2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one (PubChem CID 135524756) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one
PubChem CID135524756
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN(CCO)CCO
InChIInChI=1S/C19H26N6O3/c26-12-10-24(11-13-27)8-4-5-9-25-14-20-16-17(25)22-19(23-18(16)28)21-15-6-2-1-3-7-15/h1-3,6-7,14,26-27H,4-5,8-13H2,(H2,21,22,23,28)
InChIKeyQDYUJYCBYZEGGD-UHFFFAOYSA-N
XLogP0.93
TPSA119.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one (CID 135524756) is 2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one is O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN(CCO)CCO.
What is the InChIKey of 2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one?
The InChIKey is QDYUJYCBYZEGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c26-12-10-24(11-13-27)8-4-5-9-25-14-20-16-17(25)22-19(23-18(16)28)21-15-6-2-1-3-7-15/h1-3,6-7,14,26-27H,4-5,8-13H2,(H2,21,22,23,28).
What are the key properties of 2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one?
2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one has a molecular weight of 386.46 g/mol, XLogP of 0.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one is sourced from PubChem (CID 135524756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).