(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol

C31H31N5O2 — CID 122194291

IUPAC(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H31N5O2/c1-2-26(19-37)33-29-28-30(35-31(34-29)38-27-16-15-23-9-6-10-25(23)17-27)36(20-32-28)18-21-11-13-24(14-12-21)22-7-4-3-5-8-22/h3-5,7-8,11-17,20,26,37H,2,6,9-10,18-19H2,1H3,(H,33,34,35)/t26-/m0/s1
InChIKeyGAHXYVXGHVFCJJ-SANMLTNESA-N
MW505.62 g/mol
LogP6.01
Rot. Bonds9

About (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol

(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol (PubChem CID 122194291) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol
PubChem CID122194291
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H31N5O2/c1-2-26(19-37)33-29-28-30(35-31(34-29)38-27-16-15-23-9-6-10-25(23)17-27)36(20-32-28)18-21-11-13-24(14-12-21)22-7-4-3-5-8-22/h3-5,7-8,11-17,20,26,37H,2,6,9-10,18-19H2,1H3,(H,33,34,35)/t26-/m0/s1
InChIKeyGAHXYVXGHVFCJJ-SANMLTNESA-N
XLogP6.01
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol
CID 122194018
9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine
CID 143121119
trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 11561054
N-[(2S)-1-hydroxybutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 104981860
(2R)-2-[[9-ethyl-6-(3-methoxyanilino)purin-2-yl]amino]butan-1-ol
CID 21039974
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine
CID 25104892
(2R)-N-(2-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100745817
N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080140
2-(methylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butan-1-ol
CID 64810805
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086588

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol (CID 122194291) is (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol?
The InChIKey is GAHXYVXGHVFCJJ-SANMLTNESA-N. The full InChI is InChI=1S/C31H31N5O2/c1-2-26(19-37)33-29-28-30(35-31(34-29)38-27-16-15-23-9-6-10-25(23)17-27)36(20-32-28)18-21-11-13-24(14-12-21)22-7-4-3-5-8-22/h3-5,7-8,11-17,20,26,37H,2,6,9-10,18-19H2,1H3,(H,33,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol?
(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol has a molecular weight of 505.62 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol is sourced from PubChem (CID 122194291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).