2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine

C14H21ClN6 — CID 82460201

IUPAC2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine
SMILESCn1cnc2nc(Cl)nc(NCCCCN3CCCC3)c21
InChIInChI=1S/C14H21ClN6/c1-20-10-17-13-11(20)12(18-14(15)19-13)16-6-2-3-7-21-8-4-5-9-21/h10H,2-9H2,1H3,(H,16,18,19)
InChIKeyZRSXZPHIIBBOIL-UHFFFAOYSA-N
MW308.82 g/mol
LogP2.30
Rot. Bonds6

About 2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine

2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine (PubChem CID 82460201) has the molecular formula C14H21ClN6 and a molecular weight of 308.82 g/mol. Its IUPAC name is 2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine
PubChem CID82460201
Molecular FormulaC14H21ClN6
Molecular Weight308.82 g/mol
Exact Mass308.15
IUPAC Name2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine
SMILESCn1cnc2nc(Cl)nc(NCCCCN3CCCC3)c21
InChIInChI=1S/C14H21ClN6/c1-20-10-17-13-11(20)12(18-14(15)19-13)16-6-2-3-7-21-8-4-5-9-21/h10H,2-9H2,1H3,(H,16,18,19)
InChIKeyZRSXZPHIIBBOIL-UHFFFAOYSA-N
XLogP2.30
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.82
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine?
The IUPAC name of 2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine (CID 82460201) is 2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine.
What is the SMILES notation for 2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine?
The canonical SMILES for 2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine is Cn1cnc2nc(Cl)nc(NCCCCN3CCCC3)c21.
What is the InChIKey of 2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine?
The InChIKey is ZRSXZPHIIBBOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN6/c1-20-10-17-13-11(20)12(18-14(15)19-13)16-6-2-3-7-21-8-4-5-9-21/h10H,2-9H2,1H3,(H,16,18,19).
What are the key properties of 2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine?
2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine has a molecular weight of 308.82 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine is sourced from PubChem (CID 82460201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).