N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine

C19H22FN5O3 — CID 162440937

IUPACN-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
SMILESCOc1cccc(Nc2nc(F)nc3c2ncn3C2CCCCCO2)c1OC
InChIInChI=1S/C19H22FN5O3/c1-26-13-8-6-7-12(16(13)27-2)22-17-15-18(24-19(20)23-17)25(11-21-15)14-9-4-3-5-10-28-14/h6-8,11,14H,3-5,9-10H2,1-2H3,(H,22,23,24)
InChIKeyCMNRTPKSOGQCSU-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.82
Rot. Bonds5

About N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine

N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine (PubChem CID 162440937) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
PubChem CID162440937
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC NameN-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
SMILESCOc1cccc(Nc2nc(F)nc3c2ncn3C2CCCCCO2)c1OC
InChIInChI=1S/C19H22FN5O3/c1-26-13-8-6-7-12(16(13)27-2)22-17-15-18(24-19(20)23-17)25(11-21-15)14-9-4-3-5-10-28-14/h6-8,11,14H,3-5,9-10H2,1-2H3,(H,22,23,24)
InChIKeyCMNRTPKSOGQCSU-UHFFFAOYSA-N
XLogP3.82
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313
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
2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol
CID 146574557
N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575136
3-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574778
N-(2,3-difluorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146574673
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044
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
5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
CID 162440956

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine?
The IUPAC name of N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine (CID 162440937) is N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine.
What is the SMILES notation for N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine?
The canonical SMILES for N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine is COc1cccc(Nc2nc(F)nc3c2ncn3C2CCCCCO2)c1OC.
What is the InChIKey of N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine?
The InChIKey is CMNRTPKSOGQCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-26-13-8-6-7-12(16(13)27-2)22-17-15-18(24-19(20)23-17)25(11-21-15)14-9-4-3-5-10-28-14/h6-8,11,14H,3-5,9-10H2,1-2H3,(H,22,23,24).
What are the key properties of N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine?
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine has a molecular weight of 387.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine is sourced from PubChem (CID 162440937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).