(1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol

C19H23N5O — CID 102438627

IUPAC(1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCCCCn1cnc2c(N[C@@H]3c4ccccc4CC[C@@H]3O)ncnc21
InChIInChI=1S/C19H23N5O/c1-2-3-10-24-12-22-17-18(20-11-21-19(17)24)23-16-14-7-5-4-6-13(14)8-9-15(16)25/h4-7,11-12,15-16,25H,2-3,8-10H2,1H3,(H,20,21,23)/t15-,16+/m0/s1
InChIKeyPTBWYVMCGKVOFZ-JKSUJKDBSA-N
MW337.43 g/mol
LogP3.09
Rot. Bonds5

About (1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol

(1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 102438627) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is (1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID102438627
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name(1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCCCCn1cnc2c(N[C@@H]3c4ccccc4CC[C@@H]3O)ncnc21
InChIInChI=1S/C19H23N5O/c1-2-3-10-24-12-22-17-18(20-11-21-19(17)24)23-16-14-7-5-4-6-13(14)8-9-15(16)25/h4-7,11-12,15-16,25H,2-3,8-10H2,1H3,(H,20,21,23)/t15-,16+/m0/s1
InChIKeyPTBWYVMCGKVOFZ-JKSUJKDBSA-N
XLogP3.09
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-butyl-N-cyclopropylpurin-6-amine
CID 10799535
9-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)purin-6-amine
CID 163348579
N-benzyl-9-heptylpurin-6-amine
CID 71371736
(2R,3S,4S,5R)-2-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123314267
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194
1-butyl-N-(2,3-dihydro-1H-inden-1-yl)imidazol-2-amine
CID 106562786
3-(6-anilinopurin-9-yl)propan-1-ol
CID 165357858
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
(1R,2R)-1-[[2-(dimethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 134520116
[(2R)-2-[(1R)-1-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]ethoxy]-3,3-dihydroxypropyl] sulfamate
CID 134379158
2-[(2R,3S,4R,5R)-5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296189
[(3aR,4R,6R,6aR)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 87293253

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 102438627) is (1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol is CCCCn1cnc2c(N[C@@H]3c4ccccc4CC[C@@H]3O)ncnc21.
What is the InChIKey of (1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is PTBWYVMCGKVOFZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H23N5O/c1-2-3-10-24-12-22-17-18(20-11-21-19(17)24)23-16-14-7-5-4-6-13(14)8-9-15(16)25/h4-7,11-12,15-16,25H,2-3,8-10H2,1H3,(H,20,21,23)/t15-,16+/m0/s1.
What are the key properties of (1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
(1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 337.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 102438627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).