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

C21H32N6O3 — CID 51049544

IUPAC3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol
SMILESCOc1ccc(CNc2nc(N(CCO)CCCO)nc3c2NCN3C(C)C)cc1
InChIInChI=1S/C21H32N6O3/c1-15(2)27-14-23-18-19(22-13-16-5-7-17(30-3)8-6-16)24-21(25-20(18)27)26(10-12-29)9-4-11-28/h5-8,15,23,28-29H,4,9-14H2,1-3H3,(H,22,24,25)
InChIKeyNPFCUTLNGPLILX-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.88
Rot. Bonds11

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

3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol (PubChem CID 51049544) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol
PubChem CID51049544
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol
SMILESCOc1ccc(CNc2nc(N(CCO)CCCO)nc3c2NCN3C(C)C)cc1
InChIInChI=1S/C21H32N6O3/c1-15(2)27-14-23-18-19(22-13-16-5-7-17(30-3)8-6-16)24-21(25-20(18)27)26(10-12-29)9-4-11-28/h5-8,15,23,28-29H,4,9-14H2,1-3H3,(H,22,24,25)
InChIKeyNPFCUTLNGPLILX-UHFFFAOYSA-N
XLogP1.88
TPSA106.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol (CID 51049544) is 3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol is COc1ccc(CNc2nc(N(CCO)CCCO)nc3c2NCN3C(C)C)cc1.
What is the InChIKey of 3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol?
The InChIKey is NPFCUTLNGPLILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-15(2)27-14-23-18-19(22-13-16-5-7-17(30-3)8-6-16)24-21(25-20(18)27)26(10-12-29)9-4-11-28/h5-8,15,23,28-29H,4,9-14H2,1-3H3,(H,22,24,25).
What are the key properties of 3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol?
3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol has a molecular weight of 416.53 g/mol, XLogP of 1.88, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 51049544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).