2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol

C20H27N7O2 — CID 71579158

IUPAC2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol
SMILESCOc1cccc(CNc2nc(N3CCNCC3)nc3c2ncn3C(C)C)c1O
InChIInChI=1S/C20H27N7O2/c1-13(2)27-12-23-16-18(22-11-14-5-4-6-15(29-3)17(14)28)24-20(25-19(16)27)26-9-7-21-8-10-26/h4-6,12-13,21,28H,7-11H2,1-3H3,(H,22,24,25)
InChIKeyWNGBFCDSTYVCFL-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.14
Rot. Bonds6

About 2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol

2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol (PubChem CID 71579158) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol
PubChem CID71579158
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol
SMILESCOc1cccc(CNc2nc(N3CCNCC3)nc3c2ncn3C(C)C)c1O
InChIInChI=1S/C20H27N7O2/c1-13(2)27-12-23-16-18(22-11-14-5-4-6-15(29-3)17(14)28)24-20(25-19(16)27)26-9-7-21-8-10-26/h4-6,12-13,21,28H,7-11H2,1-3H3,(H,22,24,25)
InChIKeyWNGBFCDSTYVCFL-UHFFFAOYSA-N
XLogP2.14
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine
CID 10429330
2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 174206898
2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 170164262
2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol
CID 170164195
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
2-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-6-methoxyphenol
CID 133469932
2-(4-aminopiperidin-1-yl)-N-[[2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine
CID 175948399
2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 170165109
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117092021
2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 175875399
(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155542199

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol (CID 71579158) is 2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol is COc1cccc(CNc2nc(N3CCNCC3)nc3c2ncn3C(C)C)c1O.
What is the InChIKey of 2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol?
The InChIKey is WNGBFCDSTYVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-13(2)27-12-23-16-18(22-11-14-5-4-6-15(29-3)17(14)28)24-20(25-19(16)27)26-9-7-21-8-10-26/h4-6,12-13,21,28H,7-11H2,1-3H3,(H,22,24,25).
What are the key properties of 2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol?
2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol has a molecular weight of 397.48 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol is sourced from PubChem (CID 71579158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).