4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol

C23H25FN6O — CID 138648210

IUPAC4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
SMILESCc1nc2c(NCCc3ccc(O)cc3)nc(C3C=CC=CN=C3F)nc2n1C(C)C
InChIInChI=1S/C23H25FN6O/c1-14(2)30-15(3)27-19-22(26-13-11-16-7-9-17(31)10-8-16)28-21(29-23(19)30)18-6-4-5-12-25-20(18)24/h4-10,12,14,18,31H,11,13H2,1-3H3,(H,26,28,29)
InChIKeySPKTXXLEFXIPJJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.61
Rot. Bonds6

About 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol

4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol (PubChem CID 138648210) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
PubChem CID138648210
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
SMILESCc1nc2c(NCCc3ccc(O)cc3)nc(C3C=CC=CN=C3F)nc2n1C(C)C
InChIInChI=1S/C23H25FN6O/c1-14(2)30-15(3)27-19-22(26-13-11-16-7-9-17(31)10-8-16)28-21(29-23(19)30)18-6-4-5-12-25-20(18)24/h4-10,12,14,18,31H,11,13H2,1-3H3,(H,26,28,29)
InChIKeySPKTXXLEFXIPJJ-UHFFFAOYSA-N
XLogP4.61
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol with MolForge

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Related Compounds

4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]thiazol-4-yl)amino]ethyl]phenol
CID 166825779
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 59408909
4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol
CID 59408942
4-[2-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 117081260
4-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]phenol
CID 80979409
4-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
CID 80797730
4-[2-[[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80776341
N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474625
4-[2-[[9-propan-2-yl-2-(pyrazin-2-ylamino)purin-6-yl]amino]ethyl]phenol
CID 117082206
2-(2,3-difluorophenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
CID 166825780
4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol
CID 80798211

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol (CID 138648210) is 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol is Cc1nc2c(NCCc3ccc(O)cc3)nc(C3C=CC=CN=C3F)nc2n1C(C)C.
What is the InChIKey of 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The InChIKey is SPKTXXLEFXIPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-14(2)30-15(3)27-19-22(26-13-11-16-7-9-17(31)10-8-16)28-21(29-23(19)30)18-6-4-5-12-25-20(18)24/h4-10,12,14,18,31H,11,13H2,1-3H3,(H,26,28,29).
What are the key properties of 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol has a molecular weight of 420.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2-fluoro-3H-azepin-3-yl)-8-methyl-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 138648210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).