4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol

C23H26N8O2 — CID 155102741

IUPAC4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
SMILESC[C@@H](CO)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1
InChIInChI=1S/C23H26N8O2/c1-16(14-32)26-21-20-22(31(15-25-20)18-3-2-8-24-13-18)28-23(27-21)30-11-9-29(10-12-30)17-4-6-19(33)7-5-17/h2-8,13,15-16,32-33H,9-12,14H2,1H3,(H,26,27,28)/t16-/m0/s1
InChIKeyGIUXVNBNPSZMRA-INIZCTEOSA-N
MW446.52 g/mol
LogP2.04
Rot. Bonds6

About 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol

4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102741) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
PubChem CID155102741
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
SMILESC[C@@H](CO)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1
InChIInChI=1S/C23H26N8O2/c1-16(14-32)26-21-20-22(31(15-25-20)18-3-2-8-24-13-18)28-23(27-21)30-11-9-29(10-12-30)17-4-6-19(33)7-5-17/h2-8,13,15-16,32-33H,9-12,14H2,1H3,(H,26,27,28)/t16-/m0/s1
InChIKeyGIUXVNBNPSZMRA-INIZCTEOSA-N
XLogP2.04
TPSA115.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol with MolForge

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Related Compounds

N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
6-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]pyridin-3-ol
CID 9861462
3-[({2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
CID 10339994
3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 86278982
2-[[2-[[1-(2-Amino-3-methylbutyl)piperidin-4-yl]amino]-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-6-methylpyridin-3-ol
CID 22343463
3-[[9-Cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol
CID 54761308
N-((5-Hydroxy-2-pyridinyl)methyl)-Adenosine
CID 78302078
(2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol
CID 10021108
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-2-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
CID 10339936
(3RS,4S)-4-{9-Isopropyl-6-[(pyridin-2-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
CID 10407625
8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-phenylpurine-2,8-diamine
CID 24810995
9-cyclohexyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
CID 24810996

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol (CID 155102741) is 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol is C[C@@H](CO)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1.
What is the InChIKey of 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The InChIKey is GIUXVNBNPSZMRA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-16(14-32)26-21-20-22(31(15-25-20)18-3-2-8-24-13-18)28-23(27-21)30-11-9-29(10-12-30)17-4-6-19(33)7-5-17/h2-8,13,15-16,32-33H,9-12,14H2,1H3,(H,26,27,28)/t16-/m0/s1.
What are the key properties of 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol has a molecular weight of 446.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).