2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine

C32H30FN3O4 — CID 146157483

IUPAC2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine
SMILESCC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(F)C(Oc3nccc(N)n3)C2O1
InChIInChI=1S/C32H30FN3O4/c1-31(2)39-27-24(26(33)28(29(27)40-31)38-30-35-19-18-25(34)36-30)20-37-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,27-29H,20H2,1-2H3,(H2,34,35,36)
InChIKeyLOUGDQSDLDRXID-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.57
Rot. Bonds8

About 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine

2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine (PubChem CID 146157483) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine
PubChem CID146157483
Molecular FormulaC32H30FN3O4
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Name2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine
SMILESCC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(F)C(Oc3nccc(N)n3)C2O1
InChIInChI=1S/C32H30FN3O4/c1-31(2)39-27-24(26(33)28(29(27)40-31)38-30-35-19-18-25(34)36-30)20-37-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,27-29H,20H2,1-2H3,(H2,34,35,36)
InChIKeyLOUGDQSDLDRXID-UHFFFAOYSA-N
XLogP5.57
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine with MolForge

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Related Compounds

3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 91030452
(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 10884464
6-azido-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 73034005
(3aS,4S,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11292903
ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 135078176
(3aS,4R,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 14802943
1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide
CID 68999855
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-iodopurin-6-amine
CID 10794610
(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10837656
(3aR,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(trityloxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-one
CID 10837621
7-[(3aS,6R)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine
CID 140541615

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine?
The IUPAC name of 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine (CID 146157483) is 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine.
What is the SMILES notation for 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine?
The canonical SMILES for 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine is CC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(F)C(Oc3nccc(N)n3)C2O1.
What is the InChIKey of 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine?
The InChIKey is LOUGDQSDLDRXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4/c1-31(2)39-27-24(26(33)28(29(27)40-31)38-30-35-19-18-25(34)36-30)20-37-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,27-29H,20H2,1-2H3,(H2,34,35,36).
What are the key properties of 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine?
2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine has a molecular weight of 539.61 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]pyrimidin-4-amine is sourced from PubChem (CID 146157483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).