[2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol

C17H22F2N6O3 — CID 123924868

IUPAC[2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol
SMILESCC1C(OCc2cccc(F)c2F)CN2C(N)=NC(CO)C3N=C(N)N(O)C132
InChIInChI=1S/C17H22F2N6O3/c1-8-12(28-7-9-3-2-4-10(18)13(9)19)5-24-15(20)22-11(6-26)14-17(8,24)25(27)16(21)23-14/h2-4,8,11-12,14,26-27H,5-7H2,1H3,(H2,20,22)(H2,21,23)
InChIKeyNOCQXCQZVGOQEV-UHFFFAOYSA-N
MW396.40 g/mol
LogP-0.42
Rot. Bonds4

About [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol

[2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol (PubChem CID 123924868) has the molecular formula C17H22F2N6O3 and a molecular weight of 396.40 g/mol. Its IUPAC name is [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol.

Molecular Properties

Compound Name[2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol
PubChem CID123924868
Molecular FormulaC17H22F2N6O3
Molecular Weight396.40 g/mol
Exact Mass396.17
IUPAC Name[2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol
SMILESCC1C(OCc2cccc(F)c2F)CN2C(N)=NC(CO)C3N=C(N)N(O)C132
InChIInChI=1S/C17H22F2N6O3/c1-8-12(28-7-9-3-2-4-10(18)13(9)19)5-24-15(20)22-11(6-26)14-17(8,24)25(27)16(21)23-14/h2-4,8,11-12,14,26-27H,5-7H2,1H3,(H2,20,22)(H2,21,23)
InChIKeyNOCQXCQZVGOQEV-UHFFFAOYSA-N
XLogP-0.42
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol?
The IUPAC name of [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol (CID 123924868) is [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol.
What is the SMILES notation for [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol?
The canonical SMILES for [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol is CC1C(OCc2cccc(F)c2F)CN2C(N)=NC(CO)C3N=C(N)N(O)C132.
What is the InChIKey of [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol?
The InChIKey is NOCQXCQZVGOQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6O3/c1-8-12(28-7-9-3-2-4-10(18)13(9)19)5-24-15(20)22-11(6-26)14-17(8,24)25(27)16(21)23-14/h2-4,8,11-12,14,26-27H,5-7H2,1H3,(H2,20,22)(H2,21,23).
What are the key properties of [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol?
[2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol has a molecular weight of 396.40 g/mol, XLogP of -0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-9-[(2,3-difluorophenyl)methoxy]-1-hydroxy-10-methyl-4,8,9,10-tetrahydro-3aH-pyrrolo[1,2-c]purin-4-yl]methanol is sourced from PubChem (CID 123924868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).