N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine

C15H16ClN5 — CID 82460318

IUPACN-benzyl-2-chloro-7-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2nc(Cl)nc(NCc3ccccc3)c21
InChIInChI=1S/C15H16ClN5/c1-10(2)21-9-18-14-12(21)13(19-15(16)20-14)17-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,19,20)
InChIKeyKLQGLOSNOHUXAJ-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.67
Rot. Bonds4

About N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine

N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine (PubChem CID 82460318) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-7-propan-2-ylpurin-6-amine
PubChem CID82460318
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC NameN-benzyl-2-chloro-7-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2nc(Cl)nc(NCc3ccccc3)c21
InChIInChI=1S/C15H16ClN5/c1-10(2)21-9-18-14-12(21)13(19-15(16)20-14)17-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,19,20)
InChIKeyKLQGLOSNOHUXAJ-UHFFFAOYSA-N
XLogP3.67
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine
CID 82460304
7-butan-2-yl-2-chloro-N-ethylpurin-6-amine
CID 82460383
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
N-benzyl-2-chloro-5-propan-2-ylpyrimidin-4-amine
CID 118141132
2-[(7-butan-2-yl-2-chloropurin-6-yl)amino]ethanol
CID 82460403
N-benzyl-2-chloro-5-ethylpyrimidin-4-amine
CID 122630775
7-benzyl-2-chloro-N-(4-chlorophenyl)purin-6-amine
CID 59322263
2-chloro-N,7-bis(2-methylpropyl)purin-6-amine
CID 82460374
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol
CID 71217461
N-benzyl-7-methylpurin-6-amine
CID 12693530
N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane
CID 170644877
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine?
The IUPAC name of N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine (CID 82460318) is N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine?
The canonical SMILES for N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine is CC(C)n1cnc2nc(Cl)nc(NCc3ccccc3)c21.
What is the InChIKey of N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine?
The InChIKey is KLQGLOSNOHUXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-10(2)21-9-18-14-12(21)13(19-15(16)20-14)17-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,19,20).
What are the key properties of N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine?
N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine has a molecular weight of 301.78 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine is sourced from PubChem (CID 82460318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).