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

C21H22N8O — CID 155102739

IUPAC4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol
SMILESC[C@H]1CN(c2nc(N)c3ncn(-c4ccncc4)c3n2)CCN1c1ccc(O)cc1
InChIInChI=1S/C21H22N8O/c1-14-12-27(10-11-28(14)15-2-4-17(30)5-3-15)21-25-19(22)18-20(26-21)29(13-24-18)16-6-8-23-9-7-16/h2-9,13-14,30H,10-12H2,1H3,(H2,22,25,26)/t14-/m0/s1
InChIKeyPVJPQSITPAZDHD-AWEZNQCLSA-N
MW402.46 g/mol
LogP2.21
Rot. Bonds3

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

4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol (PubChem CID 155102739) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol
PubChem CID155102739
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol
SMILESC[C@H]1CN(c2nc(N)c3ncn(-c4ccncc4)c3n2)CCN1c1ccc(O)cc1
InChIInChI=1S/C21H22N8O/c1-14-12-27(10-11-28(14)15-2-4-17(30)5-3-15)21-25-19(22)18-20(26-21)29(13-24-18)16-6-8-23-9-7-16/h2-9,13-14,30H,10-12H2,1H3,(H2,22,25,26)/t14-/m0/s1
InChIKeyPVJPQSITPAZDHD-AWEZNQCLSA-N
XLogP2.21
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol?
The IUPAC name of 4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol (CID 155102739) is 4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol.
What is the SMILES notation for 4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol?
The canonical SMILES for 4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol is C[C@H]1CN(c2nc(N)c3ncn(-c4ccncc4)c3n2)CCN1c1ccc(O)cc1.
What is the InChIKey of 4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol?
The InChIKey is PVJPQSITPAZDHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N8O/c1-14-12-27(10-11-28(14)15-2-4-17(30)5-3-15)21-25-19(22)18-20(26-21)29(13-24-18)16-6-8-23-9-7-16/h2-9,13-14,30H,10-12H2,1H3,(H2,22,25,26)/t14-/m0/s1.
What are the key properties of 4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol?
4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol has a molecular weight of 402.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol is sourced from PubChem (CID 155102739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).