4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride

C26H30ClN7O2 — CID 155102967

IUPAC4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride
SMILESCl.OCCn1cnc2c(NC3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H29N7O2.ClH/c34-16-15-33-17-27-23-24(28-22-10-5-18-3-1-2-4-21(18)22)29-26(30-25(23)33)32-13-11-31(12-14-32)19-6-8-20(35)9-7-19;/h1-4,6-9,17,22,34-35H,5,10-16H2,(H,28,29,30);1H
InChIKeyDNXCJHIKHTUXJI-UHFFFAOYSA-N
MW508.03 g/mol
LogP3.37
Rot. Bonds6

About 4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride

4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride (PubChem CID 155102967) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride
PubChem CID155102967
Molecular FormulaC26H30ClN7O2
Molecular Weight508.03 g/mol
Exact Mass507.21
IUPAC Name4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride
SMILESCl.OCCn1cnc2c(NC3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H29N7O2.ClH/c34-16-15-33-17-27-23-24(28-22-10-5-18-3-1-2-4-21(18)22)29-26(30-25(23)33)32-13-11-31(12-14-32)19-6-8-20(35)9-7-19;/h1-4,6-9,17,22,34-35H,5,10-16H2,(H,28,29,30);1H
InChIKeyDNXCJHIKHTUXJI-UHFFFAOYSA-N
XLogP3.37
TPSA102.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.03
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[9-(2-hydroxyethyl)-6-methylpurin-2-yl]piperazin-1-yl]phenol
CID 155102762
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;hydrochloride
CID 155103012
4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102889
9-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)purin-6-amine
CID 163348579
N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine
CID 10505733
3-[9-(2-hydroxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 44608912
methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
CID 155103782
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol
CID 155102949
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(1,2,4-triazol-1-yl)pyrido[3,2-d]pyrimidin-4-amine
CID 142477797
(1R,2S)-1-[(9-butylpurin-6-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 102438627
4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol
CID 164764185
2-[6-(2-methylbenzimidazol-1-yl)-2-morpholin-4-ylpurin-9-yl]ethanol
CID 44608908

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride?
The IUPAC name of 4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride (CID 155102967) is 4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride.
What is the SMILES notation for 4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride?
The canonical SMILES for 4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride is Cl.OCCn1cnc2c(NC3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride?
The InChIKey is DNXCJHIKHTUXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2.ClH/c34-16-15-33-17-27-23-24(28-22-10-5-18-3-1-2-4-21(18)22)29-26(30-25(23)33)32-13-11-31(12-14-32)19-6-8-20(35)9-7-19;/h1-4,6-9,17,22,34-35H,5,10-16H2,(H,28,29,30);1H.
What are the key properties of 4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride?
4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride has a molecular weight of 508.03 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(2,3-dihydro-1H-inden-1-ylamino)-9-(2-hydroxyethyl)purin-2-yl]piperazin-1-yl]phenol;hydrochloride is sourced from PubChem (CID 155102967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).