2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine

C16H17ClFN5O2 — CID 176909294

IUPAC2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
SMILESCOc1cc(Nc2nc(Cl)nc3c2ncn3C(C)C)cc(OC)c1F
InChIInChI=1S/C16H17ClFN5O2/c1-8(2)23-7-19-13-14(21-16(17)22-15(13)23)20-9-5-10(24-3)12(18)11(6-9)25-4/h5-8H,1-4H3,(H,20,21,22)
InChIKeyKQGABIQUOKBSII-UHFFFAOYSA-N
MW365.80 g/mol
LogP3.96
Rot. Bonds5

About 2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine

2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine (PubChem CID 176909294) has the molecular formula C16H17ClFN5O2 and a molecular weight of 365.80 g/mol. Its IUPAC name is 2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
PubChem CID176909294
Molecular FormulaC16H17ClFN5O2
Molecular Weight365.80 g/mol
Exact Mass365.11
IUPAC Name2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
SMILESCOc1cc(Nc2nc(Cl)nc3c2ncn3C(C)C)cc(OC)c1F
InChIInChI=1S/C16H17ClFN5O2/c1-8(2)23-7-19-13-14(21-16(17)22-15(13)23)20-9-5-10(24-3)12(18)11(6-9)25-4/h5-8H,1-4H3,(H,20,21,22)
InChIKeyKQGABIQUOKBSII-UHFFFAOYSA-N
XLogP3.96
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine
CID 176909183
9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117082482
N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 176909364
2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073689
3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 176909206
2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
CID 71745026
2-chloro-N-(1,5-dimethylpyrazol-3-yl)-9-propan-2-ylpurin-6-amine
CID 22309641
N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine
CID 22309638
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073626
N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide
CID 117080857
4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909270
N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine
CID 176909219

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine (CID 176909294) is 2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine is COc1cc(Nc2nc(Cl)nc3c2ncn3C(C)C)cc(OC)c1F.
What is the InChIKey of 2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine?
The InChIKey is KQGABIQUOKBSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O2/c1-8(2)23-7-19-13-14(21-16(17)22-15(13)23)20-9-5-10(24-3)12(18)11(6-9)25-4/h5-8H,1-4H3,(H,20,21,22).
What are the key properties of 2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine?
2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine has a molecular weight of 365.80 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 176909294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).