2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol

C19H28N6O3 — CID 51049536

IUPAC2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol
SMILESCOc1ccc(CNc2nc(NC(CO)CO)nc3c2NCN3C(C)C)cc1
InChIInChI=1S/C19H28N6O3/c1-12(2)25-11-21-16-17(20-8-13-4-6-15(28-3)7-5-13)23-19(24-18(16)25)22-14(9-26)10-27/h4-7,12,14,21,26-27H,8-11H2,1-3H3,(H2,20,22,23,24)
InChIKeyBIXWWNOGYCZTHB-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.46
Rot. Bonds9

About 2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol

2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol (PubChem CID 51049536) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol
PubChem CID51049536
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol
SMILESCOc1ccc(CNc2nc(NC(CO)CO)nc3c2NCN3C(C)C)cc1
InChIInChI=1S/C19H28N6O3/c1-12(2)25-11-21-16-17(20-8-13-4-6-15(28-3)7-5-13)23-19(24-18(16)25)22-14(9-26)10-27/h4-7,12,14,21,26-27H,8-11H2,1-3H3,(H2,20,22,23,24)
InChIKeyBIXWWNOGYCZTHB-UHFFFAOYSA-N
XLogP1.46
TPSA114.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol (CID 51049536) is 2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol is COc1ccc(CNc2nc(NC(CO)CO)nc3c2NCN3C(C)C)cc1.
What is the InChIKey of 2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol?
The InChIKey is BIXWWNOGYCZTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-12(2)25-11-21-16-17(20-8-13-4-6-15(28-3)7-5-13)23-19(24-18(16)25)22-14(9-26)10-27/h4-7,12,14,21,26-27H,8-11H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol?
2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol has a molecular weight of 388.47 g/mol, XLogP of 1.46, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 51049536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).