2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine

C16H18ClN5 — CID 90956369

IUPAC2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCc1ccc(CNc2nc(Cl)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C16H18ClN5/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-12-6-4-11(3)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,18,20,21)
InChIKeySLCSXHFGRWRPIN-UHFFFAOYSA-N
MW315.81 g/mol
LogP3.98
Rot. Bonds4

About 2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine

2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 90956369) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is 2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
PubChem CID90956369
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC Name2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCc1ccc(CNc2nc(Cl)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C16H18ClN5/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-12-6-4-11(3)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,18,20,21)
InChIKeySLCSXHFGRWRPIN-UHFFFAOYSA-N
XLogP3.98
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 58803013
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
2-chloro-9-hexan-2-yl-N-[(3-methylphenyl)methyl]purin-6-amine
CID 170120595
N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 52917490
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893
N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 175875621
2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine
CID 59279636
2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine
CID 175948414
2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine
CID 170164356
N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine
CID 82460318
2-chloro-N-(1,5-dimethylpyrazol-3-yl)-9-propan-2-ylpurin-6-amine
CID 22309641
2-chloro-9-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine;2-chloro-N-[(4-pyridin-2-ylphenyl)methyl]-7H-purin-6-amine;2,6-dichloro-7H-purine;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,3-diol
CID 157457176

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine (CID 90956369) is 2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine is Cc1ccc(CNc2nc(Cl)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is SLCSXHFGRWRPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-12-6-4-11(3)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,18,20,21).
What are the key properties of 2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 315.81 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 90956369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).