9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine

C24H25N5O — CID 22880551

IUPAC9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine
SMILESC=Cc1cccc(C[C@H]([C@H](C)OCc2ccccc2)n2cnc3c(N)ncnc32)c1
InChIInChI=1S/C24H25N5O/c1-3-18-10-7-11-20(12-18)13-21(17(2)30-14-19-8-5-4-6-9-19)29-16-28-22-23(25)26-15-27-24(22)29/h3-12,15-17,21H,1,13-14H2,2H3,(H2,25,26,27)/t17-,21+/m0/s1
InChIKeyNJUVNKKOFHDNAX-LAUBAEHRSA-N
MW399.50 g/mol
LogP4.44
Rot. Bonds8

About 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine

9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine (PubChem CID 22880551) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine
PubChem CID22880551
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine
SMILESC=Cc1cccc(C[C@H]([C@H](C)OCc2ccccc2)n2cnc3c(N)ncnc32)c1
InChIInChI=1S/C24H25N5O/c1-3-18-10-7-11-20(12-18)13-21(17(2)30-14-19-8-5-4-6-9-19)29-16-28-22-23(25)26-15-27-24(22)29/h3-12,15-17,21H,1,13-14H2,2H3,(H2,25,26,27)/t17-,21+/m0/s1
InChIKeyNJUVNKKOFHDNAX-LAUBAEHRSA-N
XLogP4.44
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine (CID 22880551) is 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine is C=Cc1cccc(C[C@H]([C@H](C)OCc2ccccc2)n2cnc3c(N)ncnc32)c1.
What is the InChIKey of 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine?
The InChIKey is NJUVNKKOFHDNAX-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H25N5O/c1-3-18-10-7-11-20(12-18)13-21(17(2)30-14-19-8-5-4-6-9-19)29-16-28-22-23(25)26-15-27-24(22)29/h3-12,15-17,21H,1,13-14H2,2H3,(H2,25,26,27)/t17-,21+/m0/s1.
What are the key properties of 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine?
9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine has a molecular weight of 399.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine is sourced from PubChem (CID 22880551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).