N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine

C17H17ClFN5O2 — CID 146575313

IUPACN-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
SMILESCOc1cccc(Nc2nc(F)nc3c2ncn3C2CCCCO2)c1Cl
InChIInChI=1S/C17H17ClFN5O2/c1-25-11-6-4-5-10(13(11)18)21-15-14-16(23-17(19)22-15)24(9-20-14)12-7-2-3-8-26-12/h4-6,9,12H,2-3,7-8H2,1H3,(H,21,22,23)
InChIKeyLOVLCYPYOOWHCV-UHFFFAOYSA-N
MW377.81 g/mol
LogP4.07
Rot. Bonds4

About N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine

N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine (PubChem CID 146575313) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
PubChem CID146575313
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC NameN-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
SMILESCOc1cccc(Nc2nc(F)nc3c2ncn3C2CCCCO2)c1Cl
InChIInChI=1S/C17H17ClFN5O2/c1-25-11-6-4-5-10(13(11)18)21-15-14-16(23-17(19)22-15)24(9-20-14)12-7-2-3-8-26-12/h4-6,9,12H,2-3,7-8H2,1H3,(H,21,22,23)
InChIKeyLOVLCYPYOOWHCV-UHFFFAOYSA-N
XLogP4.07
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607
2-fluoro-9-(oxolan-2-yl)-N-(2,3,5-trimethoxyphenyl)purin-6-amine
CID 162441190
N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575136
N-(2,3-difluorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146574673
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
2-[[2-fluoro-9-(oxolan-2-yl)purin-6-yl]amino]-4-methoxyphenol
CID 146575052
4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol
CID 162440938
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol
CID 146574557

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine (CID 146575313) is N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine is COc1cccc(Nc2nc(F)nc3c2ncn3C2CCCCO2)c1Cl.
What is the InChIKey of N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine?
The InChIKey is LOVLCYPYOOWHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c1-25-11-6-4-5-10(13(11)18)21-15-14-16(23-17(19)22-15)24(9-20-14)12-7-2-3-8-26-12/h4-6,9,12H,2-3,7-8H2,1H3,(H,21,22,23).
What are the key properties of N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine?
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine has a molecular weight of 377.81 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 146575313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).