4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol

C27H31N7O2 — CID 155102692

IUPAC4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol
SMILESC[C@@H](CCO)n1cnc2c(N3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H31N7O2/c1-19(11-17-35)34-18-28-24-25(33-12-10-20-4-2-3-5-23(20)33)29-27(30-26(24)34)32-15-13-31(14-16-32)21-6-8-22(36)9-7-21/h2-9,18-19,35-36H,10-17H2,1H3/t19-/m0/s1
InChIKeyQEJGYQNUCFWGOV-IBGZPJMESA-N
MW485.59 g/mol
LogP3.50
Rot. Bonds6

About 4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol

4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102692) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol
PubChem CID155102692
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol
SMILESC[C@@H](CCO)n1cnc2c(N3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H31N7O2/c1-19(11-17-35)34-18-28-24-25(33-12-10-20-4-2-3-5-23(20)33)29-27(30-26(24)34)32-15-13-31(14-16-32)21-6-8-22(36)9-7-21/h2-9,18-19,35-36H,10-17H2,1H3/t19-/m0/s1
InChIKeyQEJGYQNUCFWGOV-IBGZPJMESA-N
XLogP3.50
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol (CID 155102692) is 4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol is C[C@@H](CCO)n1cnc2c(N3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol?
The InChIKey is QEJGYQNUCFWGOV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N7O2/c1-19(11-17-35)34-18-28-24-25(33-12-10-20-4-2-3-5-23(20)33)29-27(30-26(24)34)32-15-13-31(14-16-32)21-6-8-22(36)9-7-21/h2-9,18-19,35-36H,10-17H2,1H3/t19-/m0/s1.
What are the key properties of 4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol has a molecular weight of 485.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(2,3-dihydroindol-1-yl)-9-[(2S)-4-hydroxybutan-2-yl]purin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).